Journal articles on the topic 'Perovskite to post-perovskite phase transition'

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1

Hirose, Kei, Ryosuke Sinmyo, and John Hernlund. "Perovskite in Earth’s deep interior." Science 358, no. 6364 (November 9, 2017): 734–38. http://dx.doi.org/10.1126/science.aam8561.

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Silicate perovskite-type phases are the most abundant constituent inside our planet and are the predominant minerals in Earth’s lower mantle more than 660 kilometers below the surface. Magnesium-rich perovskite is a major lower mantle phase and undergoes a phase transition to post-perovskite near the bottom of the mantle. Calcium-rich perovskite is proportionally minor but may host numerous trace elements that record chemical differentiation events. The properties of mantle perovskites are the key to understanding the dynamic evolution of Earth, as they strongly influence the transport properties of lower mantle rocks. Perovskites are expected to be an important constituent of rocky planets larger than Mars and thus play a major role in modulating the evolution of terrestrial planets throughout the universe.
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2

Murakami, M. "Post-Perovskite Phase Transition in MgSiO3." Science 304, no. 5672 (May 7, 2004): 855–58. http://dx.doi.org/10.1126/science.1095932.

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3

Kojitani, Hiroshi, Yuichi Shirako, and Masaki Akaogi. "Post-perovskite phase transition in CaRuO3." Physics of the Earth and Planetary Interiors 165, no. 3-4 (December 2007): 127–34. http://dx.doi.org/10.1016/j.pepi.2007.09.003.

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4

Gay, Jeffrey P., Lowell Miyagi, Samantha Couper, Christopher Langrand, David P. Dobson, Hanns-Peter Liermann, and Sébastien Merkel. "Deformation of NaCoF<sub>3</sub> perovskite and post-perovskite up to 30 GPa and 1013 K: implications for plastic deformation and transformation mechanism." European Journal of Mineralogy 33, no. 5 (September 30, 2021): 591–603. http://dx.doi.org/10.5194/ejm-33-591-2021.

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Abstract. Texture, plastic deformation, and phase transformation mechanisms in perovskite and post-perovskite are of general interest for our understanding of the Earth's mantle. Here, the perovskite analogue NaCoF3 is deformed in a resistive-heated diamond anvil cell (DAC) up to 30 GPa and 1013 K. The in situ state of the sample, including crystal structure, stress, and texture, is monitored using X-ray diffraction. A phase transformation from a perovskite to a post-perovskite structure is observed between 20.1 and 26.1 GPa. Normalized stress drops by a factor of 3 during transformation as a result of transient weakening during the transformation. The perovskite phase initially develops a texture with a maximum at 100 and a strong 010 minimum in the inverse pole figure of the compression direction. Additionally, a secondary weaker 001 maximum is observed later during compression. Texture simulations indicate that the initial deformation of perovskite requires slip along (100) planes with significant contributions of {110} twins. Following the phase transition to post-perovskite, we observe a 010 maximum, which later evolves with compression. The transformation follows orientation relationships previously suggested where the c axis is preserved between phases and hh0 vectors in reciprocal space of post-perovskite are parallel to [010] in perovskite, which indicates a martensitic-like transition mechanism. A comparison between past experiments on bridgmanite and current results indicates that NaCoF3 is a good analogue to understand the development of microstructures within the Earth's mantle.
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5

Dutta, Rajkrishna, Eran Greenberg, Vitali B. Prakapenka, and Thomas S. Duffy. "Phase transitions beyond post-perovskite in NaMgF3 to 160 GPa." Proceedings of the National Academy of Sciences 116, no. 39 (September 10, 2019): 19324–29. http://dx.doi.org/10.1073/pnas.1909446116.

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Neighborite, NaMgF3, is used as a model system for understanding phase transitions in ABX3 systems (e.g., MgSiO3) at high pressures. Here we report diamond anvil cell experiments that identify the following phases in NaMgF3 with compression to 162 GPa: NaMgF3 (perovskite) → NaMgF3 (post-perovskite) → NaMgF3 (Sb2S3-type) → NaF (B2-type) + NaMg2F5 (P21/c) → NaF (B2) + MgF2 (cotunnite-type). Our results demonstrate the existence of an Sb2S3-type post-post-perovskite ABX3 phase. We also experimentally demonstrate the formation of the P21/c AB2X5 phase which has been proposed theoretically to be a common high-pressure phase in ABX3 systems. Our study provides an experimental observation of the full sequence of phase transitions from perovskite to post-perovskite to post-post-perovskite followed by 2-stage breakdown to binary compounds. Notably, a similar sequence of transitions is predicted to occur in MgSiO3 at ultrahigh pressures, where it has implications for the mineralogy and dynamics in the deep interior of large, rocky extrasolar planets.
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6

Martin, C. David, Yue Meng, Vitali Prakapenka, and John B. Parise. "Gasketing optimized for large sample volume in the diamond anvil cell: first application to MgGeO3and implications for structural systematics of the perovskite to post-perovskite transition." Journal of Applied Crystallography 41, no. 1 (January 16, 2008): 38–43. http://dx.doi.org/10.1107/s0021889807050029.

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Structure models of MgGeO3post-perovskite (Cmcm) are presented, along with a structure survey, demonstrating that all perovskite, post-perovskite and CaIrO3-type structures (ABX3) have specific ranges of the volume ratio between cation-centered polyhedra (VA:VB). The quality of the reported diffraction data and MgGeO3structure models is enhancedviaimplementation of a new graphite gasket for the diamond anvil cell, which stabilizes a larger sample volume, improving powder statistics during X-ray diffraction, andviathe thermal insulation required to achieve ultra-high temperatures while laser-heating samples at pressures near 100 GPa. The structure survey supports the theory that the pressure–temperature conditions under which the perovskite/post-perovskite phase transition occurs can be estimated by extrapolating the change inVA:VBto a value of 4, which corresponds to a maximum tilt ofBX6octahedra in the perovskite structure (Pbnm) where inter-octahedral anion–anion distances match the average intra-octahedral anion–anion distance. Once these short inter-octahedral distances between anions are reached in the perovskite structure, further tilting of octahedra and decrease of theVA:VBratio does not occur, driving the transition to post-perovskite structure as pressure is increased.
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7

Lin, Jia, Hong Chen, Yang Gao, Yao Cai, Jianbo Jin, Ahmed S. Etman, Joohoon Kang, et al. "Pressure-induced semiconductor-to-metal phase transition of a charge-ordered indium halide perovskite." Proceedings of the National Academy of Sciences 116, no. 47 (November 4, 2019): 23404–9. http://dx.doi.org/10.1073/pnas.1907576116.

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Phase transitions in halide perovskites triggered by external stimuli generate significantly different material properties, providing a great opportunity for broad applications. Here, we demonstrate an In-based, charge-ordered (In+/In3+) inorganic halide perovskite with the composition of Cs2In(I)In(III)Cl6 in which a pressure-driven semiconductor-to-metal phase transition exists. The single crystals, synthesized via a solid-state reaction method, crystallize in a distorted perovskite structure with space group I4/m with a = 17.2604(12) Å, c = 11.0113(16) Å if both the strong reflections and superstructures are considered. The supercell was further confirmed by rotation electron diffraction measurement. The pressure-induced semiconductor-to-metal phase transition was demonstrated by high-pressure Raman and absorbance spectroscopies and was consistent with theoretical modeling. This type of charge-ordered inorganic halide perovskite with a pressure-induced semiconductor-to-metal phase transition may inspire a range of potential applications.
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8

LI, YANLING, and ZHI ZENG. "FIRST-PRINCIPLES STUDY OF THE STRUCTURAL, ELECTRONIC AND OPTICAL PROPERTIES OF MgSiO3 AT HIGH PRESSURE." International Journal of Modern Physics C 20, no. 07 (July 2009): 1093–101. http://dx.doi.org/10.1142/s0129183109014242.

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The high-pressure behavior of perovskite ( MgSiO 3) is studied based on density functional simulations within generalized gradient approximation (GGA). All calculations are performed by using the linear augmented plane waves plus local orbital (LAPW+lo) method to solve the scalar-relativistic Kohn-Sham equations. The static calculations predict a perovskite (pnma phase) — post-perovskite (Cmcm phase) transition occurring at 86 gigapascals (GPa). The similar bulk modulus values, differing only 3 GPa, are given by using three kinds of equation of states. The electronic structure and optical properties of MgSiO 3 at phase transition pressure are also discussed.
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9

Tateno, Shigehiko, Kei Hirose, Nagayoshi Sata, and Yasuo Ohishi. "Solubility of FeO in (Mg,Fe)SiO3 perovskite and the post-perovskite phase transition." Physics of the Earth and Planetary Interiors 160, no. 3-4 (March 2007): 319–25. http://dx.doi.org/10.1016/j.pepi.2006.11.010.

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10

Dixon, Charlotte A. L., Jason A. McNulty, Steven Huband, Pamela A. Thomas, and Philip Lightfoot. "Unprecedented phase transition sequence in the perovskite Li0.2Na0.8NbO3." IUCrJ 4, no. 3 (March 8, 2017): 215–22. http://dx.doi.org/10.1107/s2052252517002226.

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The perovskite Li0.2Na0.8NbO3is shown, by powder neutron diffraction, to display a unique sequence of phase transitions at elevated temperature. The ambient temperature polar phase (rhombohedral, space groupR3c) transformsviaa first-order transition to a polar tetragonal phase (space groupP42mc) in the region 150–300°C; these two phases correspond to Glazer tilt systemsa−a−a−anda+a+c−, respectively. At 500°C a ferroelectric–paraelectric transition takes place fromP42mctoP42/nmc, retaining thea+a+c−tilt. Transformation to a single-tilt system,a0a0c+(space groupP4/mbm), occurs at 750°C, with the final transition to the aristotype cubic phase at 850°C. TheP42mcandP42/nmcphases have each been seen only once and twice each, respectively, in perovskite crystallography, in each case in compositions prepared at high pressure.
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11

K, Sakthipandi, and Selvam M. "Phase Transition of La0.62Sr0.38MnO3 Perovskite Manganites." Frontiers in Advanced Materials Research 1, no. 1 (May 30, 2019): 28–30. http://dx.doi.org/10.34256/famr1915.

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Bulk and nano La0.62Sr0.38MnO3 perovskite manganite samples were prepared using solid state and sonochemical reaction respectively. The ultrasonic velocities measurement was made on prepared samples using ultrasonic through transmission method, at a fundamental frequency of 5 MHz over wide range of temperatures. The temperature dependence of the ultrasonic parameters shows an interesting anomaly in bulk and nano perovskite samples. The observed dramatic softening and hardening in sound velocities are related to phase transitions. Further, a decrease in grain size in the nanostructured sample leads to a shift in the ferromagnetic transition temperature (TC) from 375 to 370 K.
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12

Moshnyaga, Vasily, and Konrad Samwer. "Polaronic Emergent Phases in Manganite-based Heterostructures." Crystals 9, no. 10 (September 22, 2019): 489. http://dx.doi.org/10.3390/cryst9100489.

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Transition metal functional oxides, e.g., perovskite manganites, with strong electron, spin and lattice correlations, are well-known for different phase transitions and field-induced colossal effects at the phase transition. Recently, the interfaces between dissimilar perovskites were shown to be a promising concept for the search of emerging phases with novel functionalities. We demonstrate that the properties of manganite films are effectively controlled by low dimensional emerging phases at intrinsic and extrinsic interfaces and appeared as a result of symmetry breaking. The examples include correlated Jahn–Teller polarons in the phase-separated (La1−yPry)0.7Ca0.3MnO3, electron-rich Jahn–Teller-distorted surface or “dead” layer in La0.7Sr0.3MnO3, electric-field-induced healing of “dead” layer as an origin of resistance switching effect, and high-TC ferromagnetic emerging phase at the SrMnO3/LaMnO3 interface in superlattices. These 2D polaronic phases with short-range electron, spin, and lattice reconstructions could be extremely sensitive to external fields, thus, providing a rational explanation of colossal effects in perovskite manganites.
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13

Akaogi, Tajima, Okano, and Kojitani. "High-Pressure and High-Temperature Phase Transitions in Fe2TiO4 and Mg2TiO4 with Implications for Titanomagnetite Inclusions in Superdeep Diamonds." Minerals 9, no. 10 (October 6, 2019): 614. http://dx.doi.org/10.3390/min9100614.

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Phase transitions of Mg2TiO4 and Fe2TiO4 were examined up to 28 GPa and 1600 °C using a multianvil apparatus. The quenched samples were examined by powder X-ray diffraction. With increasing pressure at high temperature, spinel-type Mg2TiO4 decomposes into MgO and ilmenite-type MgTiO3 which further transforms to perovskite-type MgTiO3. At 21 GPa, the assemblage of MgTiO3 perovskite + MgO changes to 2MgO + TiO2 with baddeleyite (or orthorhombic I)-type structure. Fe2TiO4 undergoes transitions similar to Mg2TiO4 with pressure: spinel-type Fe2TiO4 dissociates into FeO and ilmenite-type FeTiO3 which transforms to perovskite-type FeTiO3. Both of MgTiO3 and FeTiO3 perovskites change to LiNbO3-type phases on release of pressure. In Fe2TiO4, however, perovskite-type FeTiO3 and FeO combine into calcium titanate-type Fe2TiO4 at 15 GPa. The formation of calcium titanate-type Fe2TiO4 at high pressure may be explained by effects of crystal field stabilization and high spin–low spin transition in Fe2+ in the octahedral sites of calcium titanate-type Fe2TiO4. It is inferred from the determined phase relations that some of Fe2TiO4-rich titanomagnetite inclusions in diamonds recently found in São Luiz, Juina, Brazil, may be originally calcium titanate-type Fe2TiO4 at pressure above 15 GPa in the transition zone or lower mantle and transformed to spinel-type in the upper mantle conditions.
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14

Komabayashi, Tetsuya, Kei Hirose, Nagayoshi Sata, Yasuo Ohishi, and Leonid S. Dubrovinsky. "Phase transition in CaSiO3 perovskite." Earth and Planetary Science Letters 260, no. 3-4 (August 2007): 564–69. http://dx.doi.org/10.1016/j.epsl.2007.06.015.

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15

Kuryleva, Yulia N., Olga A. Chalaya, and D. A. Zakharyevich. "Phase Transitions in Perovskite Phases of Strontium Silicoantimonates." Materials Science Forum 845 (March 2016): 34–37. http://dx.doi.org/10.4028/www.scientific.net/msf.845.34.

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The paper presents the results of the study of phase transitions in the system Sr-Sb-Si-O by means of X-ray diffraction, thermal analysis, dielectric spectroscopy. Four effects are observed in the interval from room temperature to 800°C. The first and last are chemical transformations due to dehydration and loss of oxygen, respectively. The second is a transition from tetragonal to cubic perovskite structure, and the third is disordering transition in oxygen sublattice possibly due to the desorption of structural water molecules
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16

Kwok, Chi Kong, and Seshu B. Desu. "Formation kinetics of PbZrxTi1−xO3 thin films." Journal of Materials Research 9, no. 7 (July 1994): 1728–33. http://dx.doi.org/10.1557/jmr.1994.1728.

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The pyrochlore to perovskite transition in sputtered PZT thin films has been studied using SEM and XRD. The films were annealed in the temperature range between 350 °C and 750 °C, and the transition temperature for pyrochlore to perovskite transition was found to be around 525 °C. Isothermal annealing was used to study the nucleation and growth kinetics of the perovskite phase. The results showed a linear growth rate for the perovskite phase, thereby indicating an interface controlled process. Also, the growth was found to be isotropic in two dimensions parallel to the plane of the substrate. The nucleation of the perovskite phase was found to be random. The effective activation energy of the perovskite transition was found to be 494 kJ/mol using Avrami's approach.
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17

Amit, Hagay, and Gaël Choblet. "Mantle-driven geodynamo features—effects of post-Perovskite phase transition." Earth, Planets and Space 61, no. 11 (November 2009): 1255–68. http://dx.doi.org/10.1186/bf03352978.

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18

Ohta, K., K. Hirose, N. Sata, and Y. Ohishi. "The sharpness and compositional effects on post-perovskite phase transition." Geochimica et Cosmochimica Acta 70, no. 18 (August 2006): A454. http://dx.doi.org/10.1016/j.gca.2006.06.915.

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19

Hirose, Kei. "Deep Earth mineralogy revealed by ultrahigh-pressure experiments." Mineralogical Magazine 78, no. 2 (April 2014): 437–46. http://dx.doi.org/10.1180/minmag.2014.078.2.13.

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AbstractUltrahigh-pressure and -temperature (P-T) experimental techniques have progressed rapidly in recent years. By combining them with X-ray diffraction measurements at synchrotron radiation facilities, it is now possible to examine deep Earth mineralogy in situ at relevant high P-T conditions in a laser-heated diamond anvil cell (DAC). The lowermost part of the mantle, known as the D″ layer, has long been enigmatic because of a number of unexplained seismological features. Nevertheless, the discovery of a phase transition from MgSiO3 perovskite to ‘post-perovskite’ above 120 GPa and 2400 K indicates that post-perovskite is a principal constituent in the lowermost mantle, which is compatible with seismic observations. The ultrahigh P-T conditions of the Earth’s core have not been accessible by static experiments, but the structure and phase transition of Fe and Fe-alloys are now being examined up to 400 GPa and 6000 K by laser-heated DAC studies.
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20

Ter-Oganessian, Nikita V., and Vladimir P. Sakhnenko. "Effect of pressure on the order–disorder phase transitions of B cations in AB′1/2 B′′1/2O3 perovskites." Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 75, no. 6 (November 9, 2019): 1034–41. http://dx.doi.org/10.1107/s2052520619013350.

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Perovskite-like oxides AB′1/2 B′′1/2O3 may experience different degrees of ordering of the B cations that can be varied by suitable synthesis conditions or post-synthesis treatment. In this work the earlier proposed statistical model of order–disorder phase transitions of B cations is extended to account for the effect of pressure. Depending on the composition, pressure is found to either increase or decrease the order–disorder phase transition temperature. The change in transition temperature due to pressure in many cases reaches several hundred kelvin at pressures accessible in the laboratory, which may significantly change the degree of atomic ordering. The work is intended to help in determining how pressure influences the degree of atomic ordering and to stimulate research into the effect of pressure on atomic order–disorder phase transitions in perovskites.
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21

Wei, Fengxia, Yue Wu, Shijing Sun, Zeyu Deng, Li Tian Chew, Baisong Cheng, Cheng Cheh Tan, Timothy J. White, and Anthony K. Cheetham. "Variable Temperature Behaviour of the Hybrid Double Perovskite MA2KBiCl6." Molecules 28, no. 1 (December 25, 2022): 174. http://dx.doi.org/10.3390/molecules28010174.

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Perovskite-related materials show very promising properties in many fields. Pb-free perovskites are particularly interesting, because of the toxicity of Pb. In this study, hybrid double perovskite MA2KBiCl6 (MA = methylammonium cation) was found to have interesting variable temperature behaviours. Both variable temperature single crystal X-ray diffraction, synchrotron powder diffraction, and Raman spectroscopy were conducted to reveal a rhombohedral to cubic phase transition at around 330 K and an order to disorder transition for inorganic cage below 210 K.
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22

Guo, Yuan-Yuan, Alexandra S. Gibbs, J. Manuel Perez-Mato, and Philip Lightfoot. "Unexpected phase transition sequence in the ferroelectric Bi4Ti3O12." IUCrJ 6, no. 3 (April 9, 2019): 438–46. http://dx.doi.org/10.1107/s2052252519003804.

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The high-temperature phase behaviour of the ferroelectric layered perovskite Bi4Ti3O12 has been re-examined by high-resolution powder neutron diffraction. Previous studies, both experimental and theoretical, had suggested conflicting structural models and phase transition sequences, exacerbated by the complex interplay of several competing structural instabilities. This study confirms that Bi4Ti3O12 undergoes two separate structural transitions from the aristotype tetragonal phase (space group I4/mmm) to the ambient-temperature ferroelectric phase (confirmed as monoclinic, B1a1). An unusual, and previously unconsidered, intermediate paraelectric phase is suggested to exist above T C with tetragonal symmetry, space group P4/mbm. This phase is peculiar in displaying a unique type of octahedral tilting, in which the triple perovskite blocks of the layered structure alternate between tilted and untilted. This is rationalized in terms of the bonding requirements of the Bi3+ cations within the perovskite blocks.
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23

Tateno, Shigehiko, Kei Hirose, Nagayoshi Sata, and Yasuo Ohishi. "High-pressure behavior of MnGeO3 and CdGeO3 perovskites and the post-perovskite phase transition." Physics and Chemistry of Minerals 32, no. 10 (December 2, 2005): 721–25. http://dx.doi.org/10.1007/s00269-005-0049-7.

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24

Jabarov, S. H., R. T. Aliyev, and N. A. Ismayilova. "Probabilistic model of structural phase transition in perovskites." Modern Physics Letters B 35, no. 12 (February 9, 2021): 2150211. http://dx.doi.org/10.1142/s0217984921502110.

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In this work, the crystal structures and phase transitions of compounds with perovskite structure were investigated. The classification of structural phase transitions in perovskites was carried out, the most common crystal structures and structural phase transitions were shown. A mathematical model was constructed, a theorem was given and proved for the probability of a possible transition. The formulas [Formula: see text] and [Formula: see text] are given for the mathematical expectation and variance of random variable [Formula: see text], which is the moment when the stochastic process [Formula: see text] deviation from the boundary [0, [Formula: see text]] interval for the first time. According to the mathematical model, one of the trajectories of random processes corresponding to the phase transitions that occur in perovskites is constructed.
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25

Guo, Yuan-Yuan, Lin-Jie Yang, Jason A. McNulty, Alexandra M. Z. Slawin, and Philip Lightfoot. "Structural variations in (001)-oriented layered lead halide perovskites, templated by 1,2,4-triazolium." Dalton Transactions 49, no. 47 (2020): 17274–80. http://dx.doi.org/10.1039/d0dt02936j.

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26

Zhao, Hongmei, Lei Zhao, Song Li, Yanfang Chu, Yucheng Sun, Bin Xie, Junjie He, and Jing Li. "Recent Advances on the Strategies to Stabilize the α-Phase of Formamidinium Based Perovskite Materials." Crystals 12, no. 5 (April 20, 2022): 573. http://dx.doi.org/10.3390/cryst12050573.

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Perovskite solar cells (PSC) are considered promising next generation photovoltaic devices due to their low cost and high-power conversion efficiency (PCE). The perovskite material in the photovoltaic devices plays the fundamental role for the unique performances of PSC. Formamidinium based perovskite materials have become a hot-topic for research due to their excellent characteristics, such as a lower band gap (1.48 V), broader light absorption, and better thermal stability compared to methylammonium based perovskite materials. There are four phases of perovskite materials, named the cubic α-phase, tetragonal β-phase, orthorhombic γ-phase, and δ-phase (yellow). Many research focus on the transition of α-phase and δ-phase. α-Phase FA-based perovskite is very useful for photovoltaic application. However, the phase stability of α-phase FA-based perovskite materials is quite poor. It transforms into its useless δ-phase at room temperature. This instability will lead the degradation of PCE and the other optoelectronic properties. For the practical application of PSC, it is urgent to understand more about the mechanism of this transformation and boost the stability of α-Phase FA-based perovskite materials. This review describes the strategies developed in the past several years, such as mixed cations, anion exchange, dimensions controlling, and surface engineering. These discussions present a perspective on the stability of α-phase of FA-based perovskite materials and the coming challenges in this field.
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Sakhnenko, V. P., and N. V. Ter-Oganessian. "Theory of order–disorder phase transitions of B-cations in AB′1/2 B′′1/2O3 perovskites." Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 74, no. 3 (April 25, 2018): 264–73. http://dx.doi.org/10.1107/s205252061800392x.

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Perovskite-like oxides AB′1/2 B′′1/2O3 with two different cations in the B-sublattice may experience cation order–disorder phase transitions. In many cases the degree of cation ordering can be varied by suitable synthesis conditions or subsequent sample treatment, which has a fundamental impact on the physical properties of such compounds. Therefore, understanding the mechanism of cation order–disorder phase transition and estimation of the phase transition temperature is of paramount importance for tuning of properties of such double perovskites. In this work, based on the earlier proposed cation–anion elastic bonds model, a theory of order–disorder phase transitions of B-cations in AB′1/2 B′′1/2O3 perovskites is presented, which allows reliable estimation of the phase transition temperatures and of the reduced lattice constants of such double perovskites.
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Talanov, Mikhail V. "Group-theoretical analysis of 1:3 A-site-ordered perovskite formation." Acta Crystallographica Section A Foundations and Advances 75, no. 2 (February 28, 2019): 379–97. http://dx.doi.org/10.1107/s2053273318018338.

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The quadruple perovskites AA′3 B 4 X 12 are characterized by an extremely wide variety of intriguing physical properties, which makes them attractive candidates for various applications. Using group-theoretical analysis, possible 1:3 A-site-ordered low-symmetry phases have been found. They can be formed from a parent Pm{\bar 3}m perovskite structure (archetype) as a result of real or hypothetical (virtual) phase transitions due to different structural mechanisms (orderings and displacements of atoms, tilts of octahedra). For each type of low-symmetry phase, the full set of order parameters (proper and improper order parameters), the calculated structure, including the space group, the primitive cell multiplication, splitting of the Wyckoff positions and the structural formula were determined. All ordered phases were classified according to the irreducible representations of the space group of the parent phase (archetype) and systematized according to the types of structural mechanisms responsible for their formation. Special attention is paid to the structural mechanisms of formation of the low-symmetry phase of the compounds known from experimental data, such as: CaCu3Ti4O12, CaCu3Ga2Sn2O12, CaMn3Mn4O12, Ce1/2Cu3Ti4O12, LaMn3Mn4O12, BiMn3Mn4O12 and others. For the first time, the phenomenon of variability in the choice of the proper order parameters, which allows one to obtain the same structure by different group-theoretical paths, is established. This phenomenon emphasizes the fundamental importance of considering the full set of order parameters in describing phase transitions. Possible transition paths from the archetype with space group Pm{\bar 3}m to all 1:3 A-site-ordered perovskites are illustrated using the Bärnighausen tree formalism. These results may be used to identify new phases and interpret experimental results, determine the structural mechanisms responsible for the formation of low-symmetry phases as well as to understand the structural genesis of the perovskite-like phases. The obtained non-model group-theoretical results in combination with crystal chemical data and first-principles calculations may be a starting point for the design of new functional materials with a perovskite structure.
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Zagorac, Jelena, Dejan Zagorac, Aleksandra Zarubica, J. Christian Schön, Katarina Djuris, and Branko Matovic. "Prediction of possible CaMnO3modifications using anab initiominimization data-mining approach." Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 70, no. 5 (September 18, 2014): 809–19. http://dx.doi.org/10.1107/s2052520614013122.

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We have performed a crystal structure prediction study of CaMnO3focusing on structures generated by octahedral tilting according to group–subgroup relations from the ideal perovskite type (Pm\overline 3 m), which is the aristotype of the experimentally known CaMnO3compound in thePnmaspace group. Furthermore, additional structure candidates have been obtained using data mining. For each of the structure candidates, a local optimization on theab initiolevel using density-functional theory (LDA, hybrid B3LYP) and the Hartree-–Fock (HF) method was performed, and we find that several of the modifications may be experimentally accessible. In the high-pressure regime, we identify a post-perovskite phase in the CaIrO3type, not previously observed in CaMnO3. Similarly, calculations at effective negative pressure predict a phase transition from the orthorhombic perovskite to an ilmenite-type (FeTiO3) modification of CaMnO3.
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30

Mączka, Mirosław, Maciej Ptak, Anna Gągor, Adam Sieradzki, Paulina Peksa, Gediminas Usevicius, Mantas Simenas, Fabio Furtado Leite, and Waldeci Paraguassu. "Temperature- and pressure-dependent studies of a highly flexible and compressible perovskite-like cadmium dicyanamide framework templated with protonated tetrapropylamine." Journal of Materials Chemistry C 7, no. 8 (2019): 2408–20. http://dx.doi.org/10.1039/c8tc06401f.

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Perovskite-like [TPrA][Cd(dca)3] undergoes four temperature-induced phase transitions associated with dielectric anomalies and one pressure-induced phase transition into a monoclinic phase.
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31

Yan, Jin, Nan Li, Yuqian Ai, Zenggui Wang, Weichuang Yang, Min Zhao, Chunhui Shou, Baojie Yan, Jiang Sheng, and Jichun Ye. "Enhanced perovskite crystallization by the polyvinylpyrrolidone additive for high efficiency solar cells." Sustainable Energy & Fuels 3, no. 12 (2019): 3448–54. http://dx.doi.org/10.1039/c9se00632j.

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32

Taurisano, Nicola, Gianluca Bravetti, Sonia Carallo, Meiying Liang, Oskar Ronan, Dahnan Spurling, João Coelho, et al. "Inclusion of 2D Transition Metal Dichalcogenides in Perovskite Inks and Their Influence on Solar Cell Performance." Nanomaterials 11, no. 7 (June 29, 2021): 1706. http://dx.doi.org/10.3390/nano11071706.

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Organic–inorganic hybrid perovskite materials have raised great interest in recent years due to their excellent optoelectronic properties, which promise stunning improvements in photovoltaic technologies. Moreover, two-dimensional layered materials such as graphene, its derivatives, and transition metal dichalcogenides have been extensively investigated for a wide range of electronic and optoelectronic applications and have recently shown a synergistic effect in combination with hybrid perovskite materials. Here, we report on the inclusion of liquid-phase exfoliated molybdenum disulfide nanosheets into different perovskite precursor solutions, exploring their influence on final device performance. We compared the effect of such additives upon the growth of diverse perovskites, namely CH3NH3PbI3 (MAPbI3) and triple-cation with mixed halides Csx (MA0.17FA0.83)(1−x)Pb (I0.83Br0.17)3 perovskite. We show how for the referential MAPbI3 materials the addition of the MoS2 additive leads to the formation of larger, highly crystalline grains, which result in a remarkable 15% relative improvement in power conversion efficiency. On the other hand, for the mixed cation–halide perovskite no improvements were observed, confirming that the nucleation process for the two materials is differently influenced by the presence of MoS2.
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33

Akaogi, M., K. Abe, H. Yusa, H. Kojitani, D. Mori, and Y. Inaguma. "High-pressure phase behaviors of ZnTiO3: ilmenite–perovskite transition, decomposition of perovskite into constituent oxides, and perovskite–lithium niobate transition." Physics and Chemistry of Minerals 42, no. 6 (January 20, 2015): 421–29. http://dx.doi.org/10.1007/s00269-015-0733-1.

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34

Kim, Jinyoung, Nguyen The Manh, Huynh Tan Thai, Soon-Ki Jeong, Young-Woo Lee, Younghyun Cho, Wook Ahn, Yura Choi, and Namchul Cho. "Improving the Stability of Ball-Milled Lead Halide Perovskites via Ethanol/Water-Induced Phase Transition." Nanomaterials 12, no. 6 (March 10, 2022): 920. http://dx.doi.org/10.3390/nano12060920.

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Recently, lead halide perovskite nanocrystals have been considered as potential light-emitting materials because of their narrow full width at half-maximum (FWHM) and high photoluminescence quantum yield (PLQY). In addition, they have various emission spectra because the bandgap can be easily tuned by changing the size of the nanocrystals and their chemical composition. However, these perovskite materials have poor long-term stability due to their sensitivity to moisture. Thus far, various approaches have been attempted to enhance the stability of the perovskite nanocrystals. However, the required level of stability in the mass production process of perovskite nanocrystals under ambient conditions has not been secured. In this work, we developed a facile two-step ball-milling and ethanol/water-induced phase transition method to synthesize stable CsPbBr3 perovskite materials. We obtained pure CsPbBr3 perovskite solutions with stability retention of 86% for 30 days under ambient conditions. Our materials show a high PLQY of 35% in solid films, and excellent thermal stability up to 80 °C. We believe that our new synthetic method could be applicable for the mass production of light-emitting perovskite materials.
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35

Avdeev, Maxim, El'ad N. Caspi, and Sergey Yakovlev. "On the polyhedral volume ratios VA /VB in perovskites ABX 3." Acta Crystallographica Section B Structural Science 63, no. 3 (May 16, 2007): 363–72. http://dx.doi.org/10.1107/s0108768107001140.

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This paper presents analytical expressions for the calculation of ratios of cation coordination polyhedra volumes (VA /VB ) for perovskites ABX 3 of the Stokes–Howard diagram directly from atomic coordinates. We show the advantages of quantifying perovskite structure distortion with polyhedral volume ratios rather than with tilting angles, and discuss why space groups with multiple crystallographically inequivalent A or B sites (I4/mmm, Immm, P42/nmc etc.) are much less common than those with a single A and B site (I4/mcm, R\bar 3c, Pnma etc.). Analysis of crystallographic data for approximately 1300 perovskite structures of oxides, halides and chalcogenides from the Inorganic Crystal Structure Database revealed that the most highly distorted perovskites belong to the space group Pnma and formally lower-symmetry perovskites (I2/m, I2/a) are less distorted geometrically. Critical values of the VA /VB ratios for the most common phase transitions Pnma ↔ I4/mcm and Pnma↔ R\bar 3c are estimated to be ∼ 4.85 with the possible intermediate space group Imma stable in the very narrow range of VA /VB ≃ 4.8–4.9. Transitions to post-perovskite CaIrO3-type structures may be expected for VA /VB < 3.8.
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36

Liu, Lige, Ru Zhao, Changtao Xiao, Feng Zhang, Federico Pevere, Kebin Shi, Houbing Huang, Haizheng Zhong, and Ilya Sychugov. "Size-Dependent Phase Transition in Perovskite Nanocrystals." Journal of Physical Chemistry Letters 10, no. 18 (August 29, 2019): 5451–57. http://dx.doi.org/10.1021/acs.jpclett.9b02058.

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37

Vogt, T., and W. W. Schmahl. "The High-Temperature Phase Transition in Perovskite." Europhysics Letters (EPL) 24, no. 4 (November 1, 1993): 281–85. http://dx.doi.org/10.1209/0295-5075/24/4/008.

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38

Wentzcovitch, R. M., L. Stixrude, B. B. Karki, and B. Kiefer. "Akimotoite to perovskite phase transition in MgSiO3." Geophysical Research Letters 31, no. 10 (May 2004): n/a. http://dx.doi.org/10.1029/2004gl019704.

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39

Pandey, Dhananjai. "The World of Perovskites: Phase Transitions and Exotic Properties." Acta Crystallographica Section A Foundations and Advances 70, a1 (August 5, 2014): C11. http://dx.doi.org/10.1107/s2053273314099884.

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Oxide perovskites with a general chemical formula ABO3 constitute an important class of technologically significant materials widely used in commercial capacitors, sensors, actuators and optical devices. The upper part of the earth's lower mantle extending from 670 to 2990 km deep is also predominantly composed of perovskite type (Mg,Fe)SiO3. The perovskite compounds and their solid solutions exhibit many exotic phenomena such as ferroicity, antiferroicity, multiferroicity, piezoelectricity, electrostriction, superconductivity, colossal magnetoresistance, many types of magnetic and cationic orderings and quantum critical point. They owe these phenomena to a rich variety of phase transitions that can be induced by a wide range of variables, such as composition, temperature, pressure, magnetic field, electric field, external stresses and particle size. The main focus of this lecture would be on recent developments on phase transition studies in materials like CaTiO3, SrTiO3, PbTiO3, PbZrO3, NaNbO3, BaTiO3, Pb(Fe1/2Nb1/2)O3, Pb(Mg1/2Nb1/2)O3, BiFeO3and their solid solutions. The examples to be covered in this presentation would include (i) antiferrodistortive tilt transitions (ii) ferroelectric, antiferroelectric, ferrielectric, quantum paraelectric, quantum ferroelectric and relaxor ferroelectric transitions, (iii) morphotropic phase transitions, (iv) isostructural phase transitions, (v) antiferromagnetic and spin reorientation transitions, (vi) tricritical transitions, (vii) stress-induced structural transitions and (vii) size induced transitions. The need for complimentary diffraction techniques (X-ray, neutron and electron diffraction) in conjunction with physical property measurements in capturing the signatures of these phase transitions will be highlighted. The results of group and Landau theory considerations will also be presented. The origin of exotic functional properties of the perovskite compounds and their solid solutions will be discussed.
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40

Saxena, Surendra K., Leonid S. Dubrovinsky, Peter Lazor, and Jingzhu Hu. "In situ X-ray study of perovskite (MgSiO3): Phase transition and dissociation at mantle conditions." European Journal of Mineralogy 10, no. 6 (December 1, 1998): 1275–82. http://dx.doi.org/10.1127/ejm/10/6/1275.

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41

Cai, Yongmao, Yingjin Wei, Xing Ming, Fei Du, Xing Meng, Chunzhong Wang, and Gang Chen. "Prediction of the phase transition from ferromagnetic perovskite to non-magnetic post-perovskite in SrRuO3 : A first-principles study." Solid State Communications 151, no. 10 (May 2011): 798–801. http://dx.doi.org/10.1016/j.ssc.2011.02.031.

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42

Kong, Qiao, Woochul Lee, Minliang Lai, Connor G. Bischak, Guoping Gao, Andrew B. Wong, Teng Lei, et al. "Phase-transition–induced p-n junction in single halide perovskite nanowire." Proceedings of the National Academy of Sciences 115, no. 36 (August 20, 2018): 8889–94. http://dx.doi.org/10.1073/pnas.1806515115.

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Semiconductor p-n junctions are fundamental building blocks for modern optical and electronic devices. The p- and n-type regions are typically created by chemical doping process. Here we show that in the new class of halide perovskite semiconductors, the p-n junctions can be readily induced through a localized thermal-driven phase transition. We demonstrate this p-n junction formation in a single-crystalline halide perovskite CsSnI3 nanowire (NW). This material undergoes a phase transition from a double-chain yellow (Y) phase to an orthorhombic black (B) phase. The formation energies of the cation and anion vacancies in these two phases are significantly different, which leads to n- and p- type electrical characteristics for Y and B phases, respectively. Interface formation between these two phases and directional interface propagation within a single NW are directly observed under cathodoluminescence (CL) microscopy. Current rectification is demonstrated for the p-n junction formed with this localized thermal-driven phase transition.
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43

Sidhik, Siraj, Yafei Wang, Michael De Siena, Reza Asadpour, Andrew J. Torma, Tanguy Terlier, Kevin Ho, et al. "Deterministic fabrication of 3D/2D perovskite bilayer stacks for durable and efficient solar cells." Science 377, no. 6613 (September 23, 2022): 1425–30. http://dx.doi.org/10.1126/science.abq7652.

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Realizing solution-processed heterostructures is a long-enduring challenge in halide perovskites because of solvent incompatibilities that disrupt the underlying layer. By leveraging the solvent dielectric constant and Gutmann donor number, we could grow phase-pure two-dimensional (2D) halide perovskite stacks of the desired composition, thickness, and bandgap onto 3D perovskites without dissolving the underlying substrate. Characterization reveals a 3D–2D transition region of 20 nanometers mainly determined by the roughness of the bottom 3D layer. Thickness dependence of the 2D perovskite layer reveals the anticipated trends for n-i-p and p-i-n architectures, which is consistent with band alignment and carrier transport limits for 2D perovskites. We measured a photovoltaic efficiency of 24.5%, with exceptional stability of T 99 (time required to preserve 99% of initial photovoltaic efficiency) of >2000 hours, implying that the 3D/2D bilayer inherits the intrinsic durability of 2D perovskite without compromising efficiency.
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44

Zhao, Yusheng, Donald J. Weidner, John B. Parise, and David E. Cox. "Critical phenomena and phase transition of perovskite — data for NaMgF3 perovskite. Part II." Physics of the Earth and Planetary Interiors 76, no. 1-2 (February 1993): 17–34. http://dx.doi.org/10.1016/0031-9201(93)90052-b.

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45

Anyanwu, Victor O., Holger B. Friedrich, Abdul S. Mahomed, Sooboo Singh, and Thomas Moyo. "Phase Transition of High-Surface-Area Glycol–Thermal Synthesized Lanthanum Manganite." Materials 16, no. 3 (February 2, 2023): 1274. http://dx.doi.org/10.3390/ma16031274.

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Cubic and rhombohedral phases of lanthanum manganite were synthesized in a high-pressure reactor. A mixture of La and Mn nitrates with ethylene glycol at a synthesis temperature of 200 °C and a calcination temperature of up to 1000 °C, resulted in a single-phase perovskite, LaMnO3 validated using X-ray diffraction. Significant changes in unit cell volumes from 58 to 353 Å3 were observed associated with structural transformation from the cubic to the rhombohedral phase. This was confirmed using structure calculations and resistivity measurements. Transmission electron microscopy analyses showed small particle sizes of approximately 19, 39, 45, and 90 nm (depending on calcination temperature), no agglomeration, and good crystallinity. The particle characteristics, high purity, and high surface area (up to 33.1 m2/g) of the material owed to the inherent PAAR reactor pressure, are suitable for important technological applications, that include the synthesis of perovskite oxides. Characteristics of the synthesized LaMnO3 at different calcination temperatures are compared, and first-principles calculations suggest a geometric optimization of the cubic and rhombohedral perovskite structures.
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46

Chen, Tianran, Benjamin J. Foley, Changwon Park, Craig M. Brown, Leland W. Harriger, Jooseop Lee, Jacob Ruff, Mina Yoon, Joshua J. Choi, and Seung-Hun Lee. "Entropy-driven structural transition and kinetic trapping in formamidinium lead iodide perovskite." Science Advances 2, no. 10 (October 2016): e1601650. http://dx.doi.org/10.1126/sciadv.1601650.

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A challenge of hybrid perovskite solar cells is device instability, which calls for an understanding of the perovskite structural stability and phase transitions. Using neutron diffraction and first-principles calculations on formamidinium lead iodide (FAPbI3), we show that the entropy contribution to the Gibbs free energy caused by isotropic rotations of the FA+ cation plays a crucial role in the cubic-to-hexagonal structural phase transition. Furthermore, we observe that the cubic-to-hexagonal phase transition exhibits a large thermal hysteresis. Our first-principles calculations confirm the existence of a potential barrier between the cubic and hexagonal structures, which provides an explanation for the observed thermal hysteresis. By exploiting the potential barrier, we demonstrate kinetic trapping of the cubic phase, desirable for solar cells, even at 8.2 K by thermal quenching.
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47

da Silva, Estelina Lora, Adeleh Mokhles Gerami, P. Neenu Lekshmi, Michel L. Marcondes, Lucy V. C. Assali, Helena M. Petrilli, Joao Guilherme Correia, Armandina M. L. Lopes, and João P. Araújo. "Group Theory Analysis to Study Phase Transitions of Quasi-2D Sr3Hf2O7." Nanomaterials 11, no. 4 (March 31, 2021): 897. http://dx.doi.org/10.3390/nano11040897.

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We present an ab-initio study performed in the framework of density functional theory, group-subgroup symmetry analysis and lattice dynamics, to probe the octahedral distortions, which occur during the structural phase transitions of the quasi-2D layered perovskite Sr3Hf2O7 compound. Such a system is characterized by a high-temperature I4/mmm centrosymmetric structure and a ground-state Cmc21 ferroelectric phase. We have probed potential candidate polymorphs that may form the I4/mmm → Cmc21 transition pathways, namely Fmm2, Ccce, Cmca and Cmcm. We found that the band gap widths increase as the symmetry decreases, with the ground-state structure presenting the largest gap width (∼5.95 eV). By probing the Partial Density of States, we observe a direct relation regarding the tilts and rotations of the oxygen perovskite cages as the transition occurs; these show large variations mostly of the O p-states which contribute mostly to the valence band maximum. Moreover, by analyzing the hyperfine parameters, namely the Electric Field Gradients and asymmetric parameters, we observe variations as the transition occurs, from which it is possible to identify the most plausible intermediate phases. We have also computed the macroscopic polarization and confirm that the Cmc21 phase is ferroelectric with a value of spontaneous polarization of 0.0478 C/m2. The ferroelectricity of the ground-state Cmc21 system arises due to a second order parameter related to the coupling of the rotation and tilts of the O perovskite cages together with the Sr displacements.
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48

Onodera, Akira, Masanori Fukunaga, and Masaki Takesada. "Ferroelectric Instability and Dimensionality in Bi-Layered Perovskites and Thin Films." Advances in Condensed Matter Physics 2012 (2012): 1–10. http://dx.doi.org/10.1155/2012/714625.

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The dielectric and thermal properties of Bi (bismuth)-layered perovskite SrBi2Ta2O9(SBT) are discussed in comparison with ferroelectric thin BaTiO3films. Although these two perovskites exhibit quite a different nature, the dielectric properties of BaTiO3thin film are similar to those in bulk SBT. The dielectric properties and pseudo-two-dimensional structure between SBT and thin film suggest that the bulk layered ferroelectric SBT is a good model of ultra-thin ferroelectric film with two perovskite layers, free from any misfit lattice strain with substrate and surface charge at the interface with electrodes. Based on the mechanism of ferroelectric phase transition of SBT, it seems plausible that the ferroelectric interaction is still prominent but shows a crossover from ferroelectric to antiferroelectric interaction in perovskite ultra-thin films along the tetragonal axis.
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49

Kojitani, H., A. Furukawa, and M. Akaogi. "Thermochemistry and high-pressure equilibria of the post-perovskite phase transition in CaIrO3." American Mineralogist 92, no. 1 (January 1, 2007): 229–32. http://dx.doi.org/10.2138/am.2007.2358.

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50

HIROSE, Kei, and Katsuyuki KAWAMURA. "Discovery of Post-Perovskite Phase Transition in MgSiO3 and the Earth's Lowermost Mantle." Review of High Pressure Science and Technology 14, no. 3 (2004): 265–74. http://dx.doi.org/10.4131/jshpreview.14.265.

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