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Journal articles on the topic 'Crystal engineering principles'

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Author: Grafiati

Published: 10 December 2022

Last updated: 28 January 2023

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1

Dandela, Rambabu. "Crystal engineering principles: fluoroquinolone salts." Acta Crystallographica Section A Foundations and Advances 73, a2 (December 1, 2017): C413. http://dx.doi.org/10.1107/s2053273317091604.

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2

Montoya, Francisco G., Raúl Baños, Alfredo Alcayde, and Francisco Manzano-Agugliaro. "Symmetry in Engineering Sciences II." Symmetry 12, no. 7 (July 1, 2020): 1077. http://dx.doi.org/10.3390/sym12071077.

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Symmetry can be understood in two different ways: as a property or as a principle. As Plato said, the symmetry that can be seen in nature is not random in itself, because it is a result of the symmetries of the physical laws. Thus, the principles of symmetry have been used to solve mechanical problems since antiquity. Today, these principles are still being researched; for example, in chemical engineering, the spatial symmetry properties of crystal lattices are being studied, or in electrical engineering, the temporal symmetry of the periodic processes of oscillators can be observed. This Special Issue is dedicated to symmetry in engineering sciences (electrical, mechanical, civil, and others) and aims to cover both engineering solutions related to symmetry and the search for patterns to understand the phenomena observed.

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3

Sharara, Kudzaishe N., Kudzanai Nyamayaro, Merrill M. Wicht, Gerhard A. Venter, and Nikoletta B. Báthori. "Multicomponent crystals of nitrofurazone – when more is less." CrystEngComm 21, no. 7 (2019): 1091–96. http://dx.doi.org/10.1039/c8ce01911h.

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4

Yu, Rui, Naibo Lin, Weidong Yu, and Xiang Yang Liu. "Crystal networks in supramolecular gels: formation kinetics and mesoscopic engineering principles." CrystEngComm 17, no. 42 (2015): 7986–8010. http://dx.doi.org/10.1039/c5ce00854a.

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5

Wang, Haonan, Tianhua Xu, Yaoxin Fu, Ziyihui Wang, Mark S. Leeson, Junfeng Jiang, and Tiegen Liu. "Liquid Crystal Biosensors: Principles, Structure and Applications." Biosensors 12, no. 8 (August 14, 2022): 639. http://dx.doi.org/10.3390/bios12080639.

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Liquid crystals (LCs) have been widely used as sensitive elements to construct LC biosensors based on the principle that specific bonding events between biomolecules can affect the orientation of LC molecules. On the basis of the sensing interface of LC molecules, LC biosensors can be classified into three types: LC–solid interface sensing platforms, LC–aqueous interface sensing platforms, and LC–droplet interface sensing platforms. In addition, as a signal amplification method, the combination of LCs and whispering gallery mode (WGM) optical microcavities can provide higher detection sensitivity due to the extremely high quality factor and the small mode volume of the WGM optical microcavity, which enhances the interaction between the light field and biotargets. In this review, we present an overview of the basic principles, the structure, and the applications of LC biosensors. We discuss the important properties of LC and the principle of LC biosensors. The different geometries of LCs in the biosensing systems as well as their applications in the biological detection are then described. The fabrication and the application of the LC-based WGM microcavity optofluidic sensor in the biological detection are also introduced. Finally, challenges and potential research opportunities in the development of LC-based biosensors are discussed.

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Matko, Vojko, and Miro Milanovič. "Detection Principles of Temperature Compensated Oscillators with Reactance Influence on Piezoelectric Resonator." Sensors 20, no. 3 (February 1, 2020): 802. http://dx.doi.org/10.3390/s20030802.

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This review presents various ways of detection of different physical quantities based on the frequency change of oscillators using piezoelectric crystals. These are influenced by the reactance changes modifying their electrical characteristics. Reactance in series, in parallel, or a combination of reactances can impact the electrical crystal substitute model by influencing its resonant oscillation frequency. In this way, various physical quantities near resonance can be detected with great sensitivity through a small change of capacitance or inductance. A piezoelectric crystal impedance circle and the mode of frequency changing around the resonant frequency change are shown. This review also presents the influence of reactance on the piezoelectric crystal, the way in which the capacitance lost among the crystal’s electrodes is compensated, and how the mode of oscillators’ output frequency is converted to lower frequency range (1–100 kHz). Finally, the review also explains the temperature–frequency compensation of the crystals’ characteristics in oscillators that use temperature–frequency pair of crystals and the procedure of the compensation of crystals own temperature characteristics based on the method switching between the active and reference reactance. For the latter, the experimental results of the oscillator’s output frequency stability (fout = ±0.002 ppm) at dynamical change of environment temperature (0–50 °C) are shown.

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7

Jia, Fanhao, Yuting Qi, Shunbo Hu, Tao Hu, Musen Li, Guodong Zhao, Jihua Zhang, Alessandro Stroppa, and Wei Ren. "Structural properties and strain engineering of a BeB2 monolayer from first-principles." RSC Advances 7, no. 61 (2017): 38410–14. http://dx.doi.org/10.1039/c7ra07137j.

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Using crystal structure prediction and first-principles calculations, we investigated new phases of BeB₂ monolayers and discussed their structural, electronic and strain effect properties of such boron-based 2D materials.

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8

Manoj, K., Rui Tamura, Hiroki Takahashi, and Hirohito Tsue. "Crystal engineering of homochiral molecular organization of naproxen in cocrystals and their thermal phase transformation studies." CrystEngComm 16, no. 26 (2014): 5811–19. http://dx.doi.org/10.1039/c3ce42415d.

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9

Mukherjee, Soumya, Debobroto Sensharma, Kai-Jie Chen, and Michael J. Zaworotko. "Crystal engineering of porous coordination networks to enable separation of C2 hydrocarbons." Chemical Communications 56, no. 72 (2020): 10419–41. http://dx.doi.org/10.1039/d0cc04645k.

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Diverse crystal engineering principles employed in the discovery of porous coordination networks for the selective separation of C2 gases reveal that control of pore size and pore chemistry emerges as the key to unlock their outstanding performances.

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10

Laude, V. "Principles and properties of phononic crystal waveguides." APL Materials 9, no. 8 (August 1, 2021): 080701. http://dx.doi.org/10.1063/5.0059035.

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11

Rademeyer, M., and B. van der Westhuizen. "Salts of 4-aminobutyric acid and 6-aminohexanoic acid behaving as molecular Velcro." CrystEngComm 19, no. 45 (2017): 6821–36. http://dx.doi.org/10.1039/c7ce01597f.

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12

Lin, Naibo, and Xiang Yang Liu. "Correction: Correlation between hierarchical structure of crystal networks and macroscopic performance of mesoscopic soft materials and engineering principles." Chemical Society Reviews 44, no. 21 (2015): 7917. http://dx.doi.org/10.1039/c5cs90084k.

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Correction for ‘Correlation between hierarchical structure of crystal networks and macroscopic performance of mesoscopic soft materials and engineering principles’ by Naibo Lin et al., Chem. Soc. Rev., 2015, DOI: 10.1039/c5cs00074b.

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13

Nada, Hiroki. "Computer Simulations: Essential Tools for Crystal Growth Studies." Crystals 8, no. 8 (August 4, 2018): 314. http://dx.doi.org/10.3390/cryst8080314.

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This special issue discusses recent advances in computer simulation studies of crystal growth. Crystal growth is a key to innovation in science and technology. Owing to recent progress in computer performance, computer simulation studies of crystal growth have become increasingly important. This special issue covers a variety of simulation methods, including the Monte Carlo, molecular dynamics, first-principles, multiscale, and continuum simulation methods, which are used for studies on the fundamentals and applications of crystal growth and related phenomena for different materials, such as hard-sphere systems, ice, organic crystals, semiconductors, and graphene.

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14

Beran, Gregory J. O. "Solid state photodimerization of 9-tert-butyl anthracene ester produces an exceptionally metastable polymorph according to first-principles calculations." CrystEngComm 21, no. 4 (2019): 758–64. http://dx.doi.org/10.1039/c8ce01985a.

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15

Madura, Izabela. "Hierarchical model of molecular crystals." Acta Crystallographica Section A Foundations and Advances 70, a1 (August 5, 2014): C549. http://dx.doi.org/10.1107/s2053273314094509.

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Spatial arrangement of molecules in molecular crystals depends on properties of molecules building up the crystal, and in particular on the nature of interactions occurring between them. The knowledge about primary and subsequent interactions building up the 3D structure seems to be important in many aspects, just to mention crystal engineering and crystallization processes. If the only interactions between molecules are isotropic van der Waals interactions, the observed structure will resemble a close-packing arrangement. The presence of any directional interactions leads, in accordance to Kitaigorodsky's principles,[1] to the symmetry breaking of the close-packing structure, and resulting crystal exhibits hierarchical organization. The presentation will discuss consequences of directional intermolecular interactions and their impact on generation and organization of successive levels of the hierarchical architecture in crystals. The strategy for identification, analysis and hierarchization of weak intermolecular interactions will also be presented. Selected examples will serve to illustrate usefulness of the proposed model for the discussion on molecular symmetry, supramolecular synthons' equivalency, polymorphism, isomorphism or packing.

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16

Mosley, A. "Liquid crystal tv displays: Principles and applications of liquid crystal displays." Displays 9, no. 4 (October 1988): 208. http://dx.doi.org/10.1016/0141-9382(88)90069-8.

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17

Zhang, Yang, Jiawen Chen, Xiaowen Hu, Wei Zhao, Dirk J. Broer, and Guofu Zhou. "Reverse Mode Polymer Dispersed Liquid Crystal-based Smart Windows: A Progress Report." Recent Progress in Materials 03, no. 04 (August 17, 2021): 1. http://dx.doi.org/10.21926/rpm.2104044.

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The reverse mode polymer dispersed liquid crystal (PDLC) is an emerging smart window technology. Unlike traditional PDLCs, a reverse mode PDLC can be transparent and opaque in the absence and presence of an external electric field. This report provides a brief introduction to several reverse modes PDLC smart window technologies, focusing on polymer-stabilized liquid crystals (PSLCs). The systems based on electrohydrodynamic instability (EHDI) of liquid crystals have also been discussed. The working principles, mode of material design, and recent developments are presented for each technology. The current obstacles have also been pointed out. The prospects of smart windows have also been presented.

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18

Liao, Jiayu, Qiudi Chen, Xiaochen Niu, Peixiong Zhang, Huiyu Tan, Fengkai Ma, Zhen Li, et al. "Energy Transfer and Cross-Relaxation Induced Efficient 2.78 μm Emission in Er3+/Tm3+: PbF2 mid-Infrared Laser Crystal." Crystals 11, no. 9 (August 26, 2021): 1024. http://dx.doi.org/10.3390/cryst11091024.

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An efficient enhancement of 2.78 μm emission from the transition of Er3+: 4I11/2 → 4I13/2 by Tm3+ introduction in the Er/Tm: PbF2 crystal was grown by the Bridgman technique for the first time. The spectroscopic properties, energy transfer mechanism, and first-principles calculations of as-grown crystals were investigated in detail. The co-doped Tm3+ ion can offer an appropriate sensitization and deactivation effect for Er3+ ion at the same time in PbF2 crystal under the pump of conventional 800 nm laser diodes (LDs). With the introduction of Tm3+ ion into the Er3+: PbF2 crystal, the Er/Tm: PbF2 crystal exhibited an enhancing 2.78 μm mid-infrared (MIR) emission. Furthermore, the cyclic energy transfer mechanism that contains several energy transfer processes and cross-relaxation processes was proposed, which would well achieve the population inversion between the Er3+: 4I11/2 and Er3+: 4I13/2 levels. First-principles calculations were performed to find that good performance originates from the uniform distribution of Er3+ and Tm3+ ions in PbF2 crystal. This work will provide an avenue to design MIR laser materials with good performance.

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19

Masunov, Artëm E., Arman Tannu, Alexander A. Dyakov, Anastasia D. Matveeva, Alexandra Ya Freidzon, Alexey V. Odinokov, and Alexander A. Bagaturyants. "First principles crystal engineering of nonlinear optical materials. I. Prototypical case of urea." Journal of Chemical Physics 146, no. 24 (June 28, 2017): 244104. http://dx.doi.org/10.1063/1.4986793.

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20

McBride, Samantha A., Henri-Louis Girard, and Kripa K. Varanasi. "Crystal critters: Self-ejection of crystals from heated, superhydrophobic surfaces." Science Advances 7, no. 18 (April 2021): eabe6960. http://dx.doi.org/10.1126/sciadv.abe6960.

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Mineral or crystal fouling (the accumulation of precipitants on a material and damage associated with the same) is a pervasive problem in water treatment, thermoelectric power production, and numerous industrial processes. Growing efforts have focused on materials engineering strategies (e.g., superhydrophobicity) to prevent fouling. Here, we present a curious phenomenon in which crystals self-eject from heated, nanotextured superhydrophobic materials during evaporation of saline water drops. These crystal structures (crystal critters) have exceedingly minimal contact with the substrate and thus pre-empt crystal fouling. This unusual phenomenon is caused by cooperative effects of crystallization, evaporative flows, and nanoscale effects. The temperature dependence of the critter effect can be predicted using principles of mass conservation, and we demonstrate that self-propulsion can be generated via temperature gradients, which promote asymmetric growth. The insights on confinement-driven evaporative crystallization can be applied for antifouling by self-ejection of mineral foulants, for drop-based fluidic machines, or even for self-propulsion.

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21

DENG, Yong-he, Tao-fen WANG, Wei-bing ZHANG, Bi-yu TANG, Xiao-qin ZENG, and Wen-jiang DING. "Crystal structure of Mg3Pd from first-principles calculations." Transactions of Nonferrous Metals Society of China 18, no. 2 (April 2008): 416–20. http://dx.doi.org/10.1016/s1003-6326(08)60073-4.

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22

Shimanek, John D., Shipin Qin, Shun-Li Shang, Zi-Kui Liu, and Allison M. Beese. "Predictive Crystal Plasticity Modeling of Single Crystal Nickel Based on First-Principles Calculations." JOM 74, no. 4 (February 15, 2022): 1423–34. http://dx.doi.org/10.1007/s11837-022-05175-6.

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23

He, Ziqian, Fangwang Gou, Ran Chen, Kun Yin, Tao Zhan, and Shin-Tson Wu. "Liquid Crystal Beam Steering Devices: Principles, Recent Advances, and Future Developments." Crystals 9, no. 6 (June 5, 2019): 292. http://dx.doi.org/10.3390/cryst9060292.

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Continuous, wide field-of-view, high-efficiency, and fast-response beam steering devices are desirable in a plethora of applications. Liquid crystals (LCs)—soft, bi-refringent, and self-assembled materials which respond to various external stimuli—are especially promising for fulfilling these demands. In this paper, we review recent advances in LC beam steering devices. We first describe the general operation principles of LC beam steering techniques. Next, we delve into different kinds of beam steering devices, compare their pros and cons, and propose a new LC-cladding waveguide beam steerer using resistive electrodes and present our simulation results. Finally, two future development challenges are addressed: Fast response time for mid-wave infrared (MWIR) beam steering, and device hybridization for large-angle, high-efficiency, and continuous beam steering. To achieve fast response times for MWIR beam steering using a transmission-type optical phased array, we develop a low-loss polymer-network liquid crystal and characterize its electro-optical properties.

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24

Lin, Naibo, and Xiang Yang Liu. "Correlation between hierarchical structure of crystal networks and macroscopic performance of mesoscopic soft materials and engineering principles." Chemical Society Reviews 44, no. 21 (2015): 7881–915. http://dx.doi.org/10.1039/c5cs00074b.

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25

Zeng, Xianren, Shihui You, Linmei Li, Zhangli Lai, Guangyan Hu, Wenjuan Zhang, and Yuan Xie. "Research on Mechanical Properties of High-Pressure Anhydrite Based on First Principles." Crystals 10, no. 4 (March 26, 2020): 240. http://dx.doi.org/10.3390/cryst10040240.

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This article focuses on the elucidation of a three-dimensional model of the structure of anhydrite crystal (CaSO4). The structure parameters of anhydrite crystal were obtained by means of first principles after structure optimization at 0~120 MPa. In comparison with previous experimental and theoretical calculation values, the results we obtained are strikingly similar to the previous data. The elastic constants and physical parameters of anhydrite crystal were also studied by the first-principles method. Based on this, we further studied the Young’s modulus and Poisson’s ratio of anhydrite crystal, the anisotropy factor, the speed of sound, the minimum thermal conductivity and the hardness of the material. It was shown that the bulk modulus and Poisson’s ratio of anhydrite crystal rose slowly with increasing pressure. The anisotropy characteristics of the Young’s modulus and shear modulus of anhydrite crystal were consistent under various pressure levels, while the difference in the anisotropy characteristics of the bulk modulus appeared. The acoustic velocities of anhydrite crystal tended to be stable with increasing pressure. The minimum thermal conductivity remained relatively unchanged with increasing pressure. However, the material hardness declined gradually with increasing pressure.

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26

Wang, Fu, Zelin Dai, Yu Gu, Xiaomeng Cheng, Yadong Jiang, Fangping Ouyang, Jimmy Xu, and Xiangdong Xu. "First-principles analysis of a molecular piezoelectric meta-nitroaniline." RSC Advances 8, no. 30 (2018): 16991–96. http://dx.doi.org/10.1039/c8ra01499j.

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The piezoelectric and elastic properties of a molecular piezoelectric meta-nitroaniline (mNA) in its single-crystal form were investigated in the framework of first-principles density functional perturbation theory (DFPT).

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27

Cai Wenfeng, 蔡文锋, 李烨 Li Ye, 唐宗元 Tang Zongyuan, 何慧琳 He Huilin, 王家伟 Wang Jiawei, 罗丹 Luo Dan, and 刘言军 Liu Yanjun. "液晶随机激光:原理与研究进展." Chinese Journal of Lasers 48, no. 12 (2021): 1201006. http://dx.doi.org/10.3788/cjl202148.1201006.

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28

Fu, Jinzhe, Deshuai Sun, Zhaojun Chen, Jian Zhang, and Hui Du. "First-Principles Investigation of CO Adsorption on h-Fe7C3 Catalyst." Crystals 10, no. 8 (July 23, 2020): 635. http://dx.doi.org/10.3390/cryst10080635.

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h-Fe7C3 is considered as the main active phase of medium-temperature Fe-based Fischer–Tropsch catalysts. Basic theoretical guidance for the design and preparation of Fe-based Fischer–Tropsch catalysts can be obtained by studying the adsorption and activation behavior of CO on h-Fe7C3. In this paper, the first-principles method based on density functional theory is used to study the crystal structure properties of h-Fe7C3 and the adsorption and activation CO on its low Miller index surfaces ( 1 1 ¯ 0 ) , ( 1 1 ¯ 1 ) , ( 101 ) , ( 1 1 ¯ 1 ¯ ) and ( 001 ) . It was found that the low Miller index crystal plane of h-Fe7C3 crystal has multiple equivalent crystal planes and that the maximum adsorption energy of CO at the 3F2 point of the ( 1 1 ¯ 1 ) plane is −2.50 eV, indicating that h-Fe7C3 has a better CO adsorption performance. In addition, the defects generated at the truncated position of the h-Fe7C3 crystal plane have a great impact on the adsorption energy of CO on its surface, that is, the adsorption energy of CO on Fe atoms with C vacancies is higher. The activity of CO after adsorption is greatly affected by the adsorption configuration and less affected by the adsorption energy. The higher the coordination number of Fe atoms after adsorption, the higher the CO activity. At the same time, it was found that the bonding of O and Fe atoms is conducive to the activation of CO.

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29

Yu, Rongmei, Ermiao Sun, Liguang Jiao, Yongmao Cai, Hongbo Wang, and Yansun Yao. "Crystal structures of transition metal pernitrides predicted from first principles." RSC Advances 8, no. 64 (2018): 36412–21. http://dx.doi.org/10.1039/c8ra07814a.

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We identified for the first time the ground-state structures of MnN₂, TaN₂, NbN₂, VN₂, ZrN₂ and HfN₂ pernitrides and proposed their synthesis pressures.

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30

Zhang, Min Yu, Feng Wu, Dao Bin Mu, and Guo Qing Cao. "Effect of Fe Substituted Co-Free AB₃-Type Hydrogen Storage Alloys Used for Ni-MH Batteries: A First-Principles Investigation." Advanced Materials Research 974 (June 2014): 60–65. http://dx.doi.org/10.4028/www.scientific.net/amr.974.60.

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In this paper, First-principles calculation were used to investigate the effect of Fe substituted Co-free AB3-type hydrogen storage alloys. (La3Mg6Ni27)1/3 alloy (Hex structure) and (La3Mg6Ni26Fe1)1/3 alloy's crystal structures were build by Material studio software, Bond structure and DOS results were calculated. To compare with the calculated results, (La3Mg6Ni27)1/3 alloy and (La3Mg6Ni26Fe1)1/3 alloy were synthesized by vacuum melting method. The effect of Fe on such alloys are discussed according to calculate results and experiment results, as a first-principle investigation.

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31

Zhao, Junhua, Bin Zhou, Baiguo Liu, and Wanlin Guo. "Elasticity of Single-Crystal Calcite by First-Principles Calculations." Journal of Computational and Theoretical Nanoscience 6, no. 5 (May 1, 2009): 1181–88. http://dx.doi.org/10.1166/jctn.2009.1163.

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32

Close, Alexander R. D., and Cesare Tronci. "Equivalent variational approaches to biaxial liquid crystal dynamics." Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences 471, no. 2183 (November 2015): 20150308. http://dx.doi.org/10.1098/rspa.2015.0308.

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Within the framework of liquid crystal flows, the Qian and Sheng (QS) model (Qian and Sheng 1998 Phys. Rev. E. 58, 7475. ( doi:10.1103/PhysRevE.58.7475 )) for Q -tensor dynamics is compared with the Volovik and Kats (VK) theory (Volovik and Kats 1981 Sov. Phys. 54, 122–126) of biaxial nematics by using Hamilton’s variational principle. Under the assumption of rotational dynamics for the Q -tensor, the variational principles underling the two theories are equivalent and the conservative VK theory emerges as a specialization of the QS model. Also, after presenting a micropolar variant of the VK model, Rayleigh dissipation is included in the treatment. Finally, the treatment is extended to account for non-trivial eigenvalue dynamics in the VK model and this is done by considering the effect of scaling factors in the evolution of the Q -tensor.

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33

Sha, Xiaojing, Namin Xiao, Yongjun Guan, and Xiaosu Yi. "Structural, mechanical and electronic properties of Nb2C: first-principles calculations." RSC Advances 7, no. 53 (2017): 33402–7. http://dx.doi.org/10.1039/c7ra05856j.

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34

Huskić, Igor, and Tomislav Friščić. "Understanding geology through crystal engineering: coordination complexes, coordination polymers and metal–organic frameworks as minerals." Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 74, no. 6 (December 1, 2018): 539–59. http://dx.doi.org/10.1107/s2052520618014762.

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Recent structural studies of organic minerals, coupled with the intense search for new carbon-containing mineral species, have revealed naturally occurring structures analogous to those of advanced materials, such as coordination polymers and even open metal–organic frameworks exhibiting nanometre-sized channels. While classifying such `non-conventional' minerals represents a challenge to usual mineral definitions, which focus largely on inorganic structures, this overview highlights the striking similarity of organic minerals to artificial organic and metal–organic materials, and shows how they can be classified using the principles of coordination chemistry and crystal engineering.

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35

Dai, Rong, Jin Zhang, Jing Ning, Qiao Wu, Lei Zhang, Fuchun Zhang, Qiang Zhang, and Wei-Bin Zhang. "Theoretical Study of Infrared Nonlinear Optical Crystal BaGa₄Se₇ Tetragonal System." Journal of Nanoelectronics and Optoelectronics 16, no. 8 (August 1, 2021): 1332–41. http://dx.doi.org/10.1166/jno.2021.3081.

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The electronic structure and optical properties of BaGa4Se7 tetragonal crystals are systematically studied by first principles of density functional theory. The band gap (2.918 eV) of the tetragonal system of BaGa4Se7 is 1.12 times that of the orthorhombic system by using the Heyd-Scuseria-Ernzerh (HSE06) method. The band structure showed that the top of the valence band was largely contributed by Ga 4s, 4p and Se 4p states, while the bottom of the conduction band was mainly comprised of Ga 4s, 4p, Se 4p, and Ba 5d states. This wide band gap effectively avoid the two-photon absorption during laser pumping and increase the laser damage threshold of the material. The orbital coupling between Ga and Se atoms determines the optical properties of BaGa4Se7 tetragonal crystals, while Ba atoms make little contribution to the optical properties. The calculation of optical properties shows that the static birefringence (0.076) of the BaGa4Se7 tetragonal crystal is 1.2 times that of the orthorhombic crystal system. It shows that the BaGa4Se7 tetragonal crystal material has excellent phase matching performance in a wide range of wavelengths. BaGa4Se7 crystal shows strong absorption and reflection characteristics in the ultraviolet region, and strong transmittance in the infrared region. Theoretical results indicate that BaGa4Se7 is a very promising nonlinear optical crystal in the infrared region.

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36

Rerksompus, Pathompong, Kanoknan Sarasamak, Banjong Boonchom, and Pitiporn Thanomngam. "First Principles Calculations on Crystal and Electronic Structure of Co2P4O12." Integrated Ferroelectrics 156, no. 1 (June 20, 2014): 115–21. http://dx.doi.org/10.1080/10584587.2014.906865.

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37

Liu, Yi Bo, Li Gen Wang, Chuan Zhang, Li Min Wang, and Lei Wang. "Electronic Structure of Erbium Silicates Investigated by First-Principles Method." Advanced Materials Research 650 (January 2013): 167–71. http://dx.doi.org/10.4028/www.scientific.net/amr.650.167.

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Rare earth silicates (RE2SiO5 or RE2Si2O7; RE=Er, Lu, Y, Yb etc.) possess a low silica activity and good thermal stability, making them good candidates for EBC top coating materials. We have performed first-principles total energy calculations for the Er2O3-SiO2 pseudo binary system. The crystal lattice parameters and internal atomic coordinates of Er2SiO5 and Er2Si2O7 are optimized, and the electronic structure and formation enthalpies are calculated. The present study provides a theoretical basis for exploring practical applications of the materials.

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38

Dominici, Sébastien, Keynaz Kamranikia, Karine Mougin, and Arnaud Spangenberg. "Smart Nematic Liquid Crystal Polymers for Micromachining Advances." Micromachines 14, no. 1 (January 1, 2023): 124. http://dx.doi.org/10.3390/mi14010124.

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The miniaturization of tools is an important step in human evolution to create faster devices as well as precise micromachines. Studies around this topic have allowed the creation of small-scale objects capable of a wide range of deformation to achieve complex tasks. Molecular arrangements have been investigated through liquid crystal polymer (LCP) to program such a movement. Smart polymers and hereby liquid crystal matrices are materials of interest for their easy structuration properties and their response to external stimuli. However, up until very recently, their employment at the microscale was mainly limited to 2D structuration. Among the numerous issues, one concerns the ability to 3D structure the material while controlling the molecular orientation during the polymerization process. This review aims to report recent efforts focused on the microstructuration of LCP, in particular those dealing with 3D microfabrication via two-photon polymerization (TPP). Indeed, the latter has revolutionized the production of 3D complex micro-objects and is nowadays recognized as the gold standard for 3D micro-printing. After a short introduction highlighting the interest in micromachines, some basic principles of liquid crystals are recalled from the molecular aspect to their implementation. Finally, the possibilities offered by TPP as well as the way to monitor the motion into the fabricated microrobots are highlighted.

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Manankov, A. V., E. R. Gasanova, and N. V. Kharitonova. "Crystal-Chemical Principles Underlying Monomineralic Composition Calculation for Glass-Ceramics." Inorganic Materials 54, no. 9 (September 2018): 931–39. http://dx.doi.org/10.1134/s0020168518090078.

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Dhole, Samyak, Aiping Chen, Wanyi Nie, Baeho Park, and Quanxi Jia. "Strain Engineering: A Pathway for Tunable Functionalities of Perovskite Metal Oxide Films." Nanomaterials 12, no. 5 (March 1, 2022): 835. http://dx.doi.org/10.3390/nano12050835.

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Perovskite offers a framework that boasts various functionalities and physical properties of interest such as ferroelectricity, magnetic orderings, multiferroicity, superconductivity, semiconductor, and optoelectronic properties owing to their rich compositional diversity. These properties are also uniquely tied to their crystal distortion which is directly affected by lattice strain. Therefore, many important properties of perovskite can be further tuned through strain engineering which can be accomplished by chemical doping or simply element substitution, interface engineering in epitaxial thin films, and special architectures such as nanocomposites. In this review, we focus on and highlight the structure–property relationships of perovskite metal oxide films and elucidate the principles to manipulate the functionalities through different modalities of strain engineering approaches.

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Song, Guang, Yuting Chen, Guannan Li, and Benling Gao. "First-principles study of the electric, magnetic, and orbital structure in perovskite ScMnO3." RSC Advances 9, no. 4 (2019): 2143–51. http://dx.doi.org/10.1039/c8ra08507b.

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Yu, Jianyuan, Yingeng Wang, Yan Huang, Xiuwen Wang, Jing Guo, Jingkai Yang, and Hongli Zhao. "Structural and electronic properties of SnO2 doped with non-metal elements." Beilstein Journal of Nanotechnology 11 (September 3, 2020): 1321–28. http://dx.doi.org/10.3762/bjnano.11.116.

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Crystal structure and electronic properties of SnO2 doped with non-metal elements (F, S, C, B, and N) were studied using first-principles calculations. The theoretical results show that doping of non-metal elements cannot change the structure of SnO2 but result in a slight expansion of the lattice volume. The most obvious finding from the analysis is that F-doped SnO2 has the lowest defect binding energy. The doping with B and S introduced additional defect energy levels within the forbidden bandgap, which improved the crystal conductivity. The Fermi level shifts up due to the doping with B, F, and S, while the Fermi level of SnO2 doped with C or N has crossed the impurity level. The Fermi level of F-doped SnO2 is inside the conduction band, and the doped crystal possesses metallicity. The optical properties of SnO2 crystals doped with non-metal elements were analyzed and calculated. The SnO2 crystal doped with F had the highest reflectivity in the infrared region, and the reflectance of the crystals doped with N, C, S, and B decreased sequentially. Based on this theoretical calculations, F-doped SnO2 is found to be the best photoelectric material for preparing low-emissivity coatings.

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Leyva, Elisa, Denisse de Loera, Claudia G. Espinosa-González, and Saúl Noriega. "Physicochemical Properties and Photochemical Reactions in Organic Crystals." Current Organic Chemistry 23, no. 3 (May 9, 2019): 215–55. http://dx.doi.org/10.2174/1385272822666190313152105.

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Background: Molecular organic photochemistry is concerned with the description of physical and chemical processes generated upon the absorption of photons by organic molecules. Recently, it has become an important part of many areas of science: chemistry, biology, biochemistry, medicine, biophysics, material science, analytical chemistry, among others. Many synthetic chemists are using photochemical reactions in crystals to generate different types of organic compounds since this methodology represents a green chemistry approach. Objective & Method: Chemical reactions in crystals are quite different from reactions in solution. The range of organic solid state reactions and the degree of control which could be achieved under these conditions are quite wider and subtle. Therefore, for a large number of molecular crystals, the photochemical outcome is not the expected product based on topochemical principles. To explain these experimental results, several physicochemical factors in crystal structure have been proposed such as defects, reaction cavity, dynamic preformation or photoinduced lattice instability and steric compression control. In addition, several crystal engineering strategies have been developed to bring molecules into adequate orientations with reactive groups in good proximity to synthesize complex molecules that in many cases are not available by conventional methods. Some strategies involve structural modifications like intramolecular substitution with different functional groups to modify intermolecular interactions. Other strategies involve chemical techniques such as mixed crystal formation, charge transfer complexes, ionic and organometallic interactions. Furthermore, some examples of the single crystal to single crystal transformations have also been developed showing an elegant method to achieve regio and stereoselectivity in a photochemical reaction. Conclusion: The several examples given in this review paper have shown the wide scope of photochemical reactions in organic molecular crystals. There are several advantages of carrying photochemical reaction in the solid state. Production of materials unobtainable by the traditional solution phase reactions, improved specificity, reduction of impurities, and enhancement in the yields by the reduction of side reactions. These advantages and the multidisciplinary nature of solid-state photochemistry make this discipline quite likely to develop a lot in the future.

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Sueoka, Koji, S. Shiba, and S. Fukutani. "First Principles Calculation for Point Defect Behavior, Oxygen Precipitation and Cu Gettering in Czochralski Silicon." Solid State Phenomena 108-109 (December 2005): 365–72. http://dx.doi.org/10.4028/www.scientific.net/ssp.108-109.365.

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Theoretical consideration for technologically important phenomena in defect engineering of Czochralski silicon was performed with first principles calculation. (i) Point defect behaviour during crystal growth, (ii) enhanced oxygen precipitation in p/p+ epitaxial wafers, and (iii) Cu gettering by impurities are main topics in this work. Following results are obtained. (i) Interstitial Si I is dominant in p type Si while vacancy V is dominant in n type Si during crystal growth when dopant concentration is higher than about 1x1019atoms/cm3. (ii) In initial stage of oxygen precipitation including a few interstitial oxygen (O) atoms, BOn complex is more stable than On complex. The diffusion barrier of O atom in p+ Si is reduced to about 2.2eV compared with the barrier of about 2.5eV in intrinsic Si. (iii) In substitutional B, Sb, As, P and C atoms, only B atom can be an effective gettering center for Cu.

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Джахангирли, З. А., Ф. М. Гашимзаде, Д. А. Гусейнова, Б. Г. Мехтиев, and Н. Б. Мустафаев. "Фотопорог слоистого кристалла alpha-GeS: расчет из первых принципов." Физика и техника полупроводников 52, no. 7 (2018): 699. http://dx.doi.org/10.21883/ftp.2018.07.46037.8602.

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AbstractThe photothreshold of an α-GeS layered crystal is calculated from first principles based on the functional density method depending on its thickness. Two neighboring crystal plates consisting of several layers are separated by vacuum 4 layers thick, which corresponds to the doublet unit cell size of a bulk crystal. It is shown that the magnitude of the photothreshold is almost invariable with a crystal thickness larger than 10 layers.

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Lee, Joohwi, Nobuko Ohba, and Ryoji Asahi. "Discovery of zirconium dioxides for the design of better oxygen-ion conductors using efficient algorithms beyond data mining." RSC Advances 8, no. 45 (2018): 25534–45. http://dx.doi.org/10.1039/c8ra02958j.

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Kean Ping, Loh, Mohd Ambri Mohamed, Abhay Kumar Mondal, Mohamad Fariz Mohamad Taib, Mohd Hazrie Samat, Dilla Duryha Berhanuddin, P. Susthitha Menon, and Raihana Bahru. "First-Principles Studies for Electronic Structure and Optical Properties of Strontium Doped β-Ga2O3." Micromachines 12, no. 4 (March 24, 2021): 348. http://dx.doi.org/10.3390/mi12040348.

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The crystal structure, electron charge density, band structure, density of states, and optical properties of pure and strontium (Sr)-doped β-Ga2O3 were studied using the first-principles calculation based on the density functional theory (DFT) within the generalized-gradient approximation (GGA) with the Perdew–Burke–Ernzerhof (PBE). The reason for choosing strontium as a dopant is due to its p-type doping behavior, which is expected to boost the material’s electrical and optical properties and maximize the devices’ efficiency. The structural parameter for pure β-Ga2O3 crystal structure is in the monoclinic space group (C2/m), which shows good agreement with the previous studies from experimental work. Bandgap energy from both pure and Sr-doped β-Ga2O3 is lower than the experimental bandgap value due to the limitation of DFT, which will ignore the calculation of exchange-correlation potential. To counterbalance the current incompatibilities, the better way to complete the theoretical calculations is to refine the theoretical predictions using the scissor operator’s working principle, according to literature published in the past and present. Therefore, the scissor operator was used to overcome the limitation of DFT. The density of states (DOS) shows the hybridization state of Ga 3d, O 2p, and Sr 5s orbital. The bonding population analysis exhibits the bonding characteristics for both pure and Sr-doped β-Ga2O3. The calculated optical properties for the absorption coefficient in Sr doping causes red-shift of the absorption spectrum, thus, strengthening visible light absorption. The reflectivity, refractive index, dielectric function, and loss function were obtained to understand further this novel work on Sr-doped β-Ga2O3 from the first-principles calculation.

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Hasan, Sahib, Paul Rulis, and Wai-Yim Ching. "First-Principles Calculations of the Structural, Electronic, Optical, and Mechanical Properties of 21 Pyrophosphate Crystals." Crystals 12, no. 8 (August 12, 2022): 1139. http://dx.doi.org/10.3390/cryst12081139.

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Pyrophosphate crystals have a wide array of applications in industrial and biomedical fields. However, fundamental understanding of their electronic structure, optical, and mechanical properties is still scattered and incomplete. In the present research, we report a comprehensive theoretical investigation of 21 pyrophosphates A2M (H2P2O7)2•2H2O with either triclinic or orthorhombic crystal structure. The molecule H2P2O7 is the dominant molecular unit, whereas A = (K, Rb, NH4, Tl), M = (Zn, Cu, Mg, Ni, Co, Mn), and H2O stand for the cation elements, transition metals, and the water molecules, respectively. The electronic structure, interatomic bonding, partial charge distribution, optical properties, and mechanical properties are investigated by first-principles calculations based on density functional theory (DFT). Most of these 21 crystals are theoretically investigated for the first time. The calculated results show a complex interplay between A, M, H2P2O7, and H2O, resulting in either metallic, half-metallic, or semi-conducting characteristics. The novel concept of total bond order density (TBOD) is used as a single quantum mechanical metric to characterize the internal cohesion of these crystals to correlate with the calculated properties, especially the mechanical properties. This work provides a large database for pyrophosphate crystals and a road map for potential applications of a wider variety of phosphates.

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Bafekry, Asadollah, Fazel Shojai, Doh M. Hoat, Masoud Shahrokhi, Mitra Ghergherehchi, and C. Nguyen. "The mechanical, electronic, optical and thermoelectric properties of two-dimensional honeycomb-like of XSb (X = Si, Ge, Sn) monolayers: a first-principles calculations." RSC Advances 10, no. 51 (2020): 30398–405. http://dx.doi.org/10.1039/d0ra05587e.

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Qiao, Qifeng, Ji Xia, Chengkuo Lee, and Guangya Zhou. "Applications of Photonic Crystal Nanobeam Cavities for Sensing." Micromachines 9, no. 11 (October 23, 2018): 541. http://dx.doi.org/10.3390/mi9110541.

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In recent years, there has been growing interest in optical sensors based on microcavities due to their advantages of size reduction and enhanced sensing capability. In this paper, we aim to give a comprehensive review of the field of photonic crystal nanobeam cavity-based sensors. The sensing principles and development of applications, such as refractive index sensing, nanoparticle sensing, optomechanical sensing, and temperature sensing, are summarized and highlighted. From the studies reported, it is demonstrated that photonic crystal nanobeam cavities, which provide excellent light confinement capability, ultra-small size, flexible on-chip design, and easy integration, offer promising platforms for a range of sensing applications.

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