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Статті в журналах з теми "Electronic Structure - Functional Materials"

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Автор: Grafiati

Опубліковано: 7 вересня 2023

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1

Gu, Lin. "Structure and electronic structure of functional materials under symmetric breaking." Microscopy and Microanalysis 25, S2 (August 2019): 2062–63. http://dx.doi.org/10.1017/s1431927619011048.

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2

Bilal, M., S. Jalali-Asadabadi, Rashid Ahmad, and Iftikhar Ahmad. "Electronic Properties of Antiperovskite Materials from State-of-the-Art Density Functional Theory." Journal of Chemistry 2015 (2015): 1–11. http://dx.doi.org/10.1155/2015/495131.

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Анотація:

We present a review on the research developments on the theoretical electronic properties of the antiperovskite materials. The antiperovskite materials have perovskite type structure with the positions of cations and anions interchanged. The electronic structures are used to explain different physical properties of materials; therefore it is crucial to understand band structures and densities of states of materials for their effective use in technology. The theoretical results of the electronic structure of antiperovskites were discussed and compared with the available experimental results to measure the accuracy of the research done so far on these materials. The important physical properties of these compounds like magnetic properties and superconductivity are also highlighted. Nevertheless the thermoelectric properties of these materials are still unexplored except for a few reports which suggest that antiperovskite materials may be potential candidates for thermoelectric generators.

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3

MOLENDA, JANINA, and JACEK MARZEC. "FUNCTIONAL CATHODE MATERIALS FOR Li-ION BATTERIES — PART III: POTENTIAL CATHODE MATERIALS LixNi1-y-zCoyMnzO2 AND LiMn2O4." Functional Materials Letters 02, no. 01 (March 2009): 1–7. http://dx.doi.org/10.1142/s1793604709000545.

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This paper briefly reviews physicochemical properties of intercalated transition metal compounds with layered and spinel type structure to correlate their microscopic electronic properties, i.e. the nature of electronic states with the efficiency of the lithium intercalation process that is controlled by the chemical diffusion coefficient of lithium. The data concerning cell voltages and characteristics of discharge for various materials are correlated with the nature of chemical bonding and electronic structures.

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4

Chkhartishvili, Levan. "On Semi-Classical Approach to Materials Electronic Structure." Journal of Material Science and Technology Research 8 (November 30, 2021): 41–49. http://dx.doi.org/10.31875/2410-4701.2021.08.6.

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Анотація:

Materials atomic structure, ground-state and physical properties as well as their chemical reactivity mainly are determined by electronic structure. When first-principles methods of studying the electronic structure acquire good predictive power, the best approach would be to design new functional materials theoretically and then check experimentally only most perspective ones. In the paper, the semi-classical model of multi-electron atom is constructed, which makes it possible to calculate analytically (in special functions) the electronic structure of atomic particles themselves and materials as their associated systems. Expected relative accuracy makes a few percent, what is quite acceptable for materials science purposes.

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5

Zhang, Min-Ye, and Hong Jiang. "Density-functional theory methods for electronic band structure properties of materials." SCIENTIA SINICA Chimica 50, no. 10 (September 29, 2020): 1344–62. http://dx.doi.org/10.1360/ssc-2020-0142.

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6

Rocca, Dario, Ali Abboud, Ganapathy Vaitheeswaran, and Sébastien Lebègue. "Two-dimensional silicon and carbon monochalcogenides with the structure of phosphorene." Beilstein Journal of Nanotechnology 8 (June 29, 2017): 1338–44. http://dx.doi.org/10.3762/bjnano.8.135.

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Анотація:

Phosphorene has recently attracted significant interest for applications in electronics and optoelectronics. Inspired by this material an ab initio study was carried out on new two-dimensional binary materials with a structure analogous to phosphorene. Specifically, carbon and silicon monochalcogenides have been considered. After structural optimization, a series of binary compounds were found to be dynamically stable in a phosphorene-like geometry: CS, CSe, CTe, SiO, SiS, SiSe, and SiTe. The electronic properties of these monolayers were determined using density functional theory. By using accurate hybrid functionals it was found that these materials are semiconductors and span a broad range of bandgap values and types. Similarly to phosphorene, the computed effective masses point to a strong in-plane anisotropy of carrier mobilities. The variety of electronic properties carried by these compounds have the potential to broaden the technological applicability of two-dimensional materials.

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7

MOLENDA, JANINA, and JACEK MARZEC. "FUNCTIONAL CATHODE MATERIALS FOR Li-ION BATTERIES — PART I: FUNDAMENTALS." Functional Materials Letters 01, no. 02 (September 2008): 91–95. http://dx.doi.org/10.1142/s1793604708000174.

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Анотація:

The paper presents basics of the lithium intercalation process into cathode materials used in lithium batteries. The ability and efficiency of lithium intercalation into transition metal compounds have been shown to depend strongly on their electronic structure. A correlation between chemical bonding, electronic structure and electrochemical properties of the cathode materials Li x M a X b (M = transition metal; X = O , S , Se ) has been pointed out.

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8

Hosokawa, Shinya. "The Structure of Non‐Crystalline Materials and Chalcogenide Functional Materials." physica status solidi (b) 257, no. 11 (November 2020): 2000530. http://dx.doi.org/10.1002/pssb.202000530.

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9

Nieminen, Risto M. "Developments in the density-functional theory of electronic structure." Current Opinion in Solid State and Materials Science 4, no. 6 (December 1999): 493–98. http://dx.doi.org/10.1016/s1359-0286(99)00050-9.

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10

Youn, Yungsik, Kwanwook Jung, Younjoo Lee, Soohyung Park, Hyunbok Lee, and Yeonjin Yi. "Electronic Structures of Nucleosides as Promising Functional Materials for Electronic Devices." Journal of Physical Chemistry C 121, no. 23 (June 6, 2017): 12750–56. http://dx.doi.org/10.1021/acs.jpcc.7b01746.

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11

Yan, Tao Ping. "Application Analysis of Functional Ceramics Materials." Applied Mechanics and Materials 373-375 (August 2013): 1975–78. http://dx.doi.org/10.4028/www.scientific.net/amm.373-375.1975.

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Анотація:

A wide range of functional ceramics, a wide range of uses. It is the electronic information, integrated circuits, mobile communications, energy.An important foundation of modern high-tech fields of technology and national defense and other materials.This paper analyzes the different functions of the Nano, foam, smart, and biological status and application of new ceramic materials.And functional ceramics application of the main obstacles from the two aspects of price and reliability. Elaborated with the modern development of new technologies, functional ceramics and their applications are toward the high reliability, miniaturization, film, fine, multi-functional, intelligent, integrated, high performance, high functionality and composite structure direction.

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12

Jiang, Hai Ling. "Network Structure and Water Absorption of Soil Moisture Gel by Coarse-Grained Molecular Dynamics Simulations." International Journal of Engineering Research in Africa 63 (March 30, 2023): 1–12. http://dx.doi.org/10.4028/p-r8o1xc.

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Анотація:

With the wide application of hydrogel materials in agriculture, forestry, flexible electronics, electronic information engineering, environmental detection, flexible electronics, information science, technology and so on, the development of various new functional hydrogel materials has gradually become one of the research hotspots. At present, the research on hydrogel materials is mainly focused on the preparation of various functional hydrogels by experimental methods, there is no fundamental understanding of the relationship between the “stimulus-response” and its inner microstructures. In this paper, the author uses the molecular dynamics simulation method to study the evolution of the hydrogel’s microscopic network structure, the relationship between microstructure and water absorption of hydrogels in the processes of water swelling and “stimulus-response”. The next generation of new super absorbent, high toughness, high strength and other functional hydrogels could be synthesized by the guide of this study, and these new hydrogels have a promising future to apply in new fields of technology such as flexible electronics, and biological medicine.

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13

PYRZ, RYSZARD. "PROPERTIES OF ZnO NANOWIRES AND FUNCTIONAL NANOCOMPOSITES." International Journal of Nanoscience 07, no. 01 (February 2008): 29–35. http://dx.doi.org/10.1142/s0219581x08005134.

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Анотація:

One-dimensional structures like nanotubes and nanowires are potential candidates for nanoscale sensors and actuators. Furthermore, the nanoscale cross-section of these elements introduces controllable size effects while the macroscopic length ensures good mechanical coupling to matrix materials and thus reinforcing effects in nanocomposites. Molecular dynamics simulations are employed to study the electronic and mechanical properties of smallest ZnO nanowires. It has been shown that the electronic band structure of nanowires varies with uniaxial strain and this property can be used for sensing deformation state when nanowires are embedded in a polymer matrix.

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14

Miyanaga, Takafumi. "Local Structure and Dynamics of Functional Materials Studied by X-ray Absorption Fine Structure." Symmetry 13, no. 8 (July 22, 2021): 1315. http://dx.doi.org/10.3390/sym13081315.

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Анотація:

X-ray absorption fine structure (XAFS) is a powerful technique used to analyze a local electronic structure, local atomic structure, and structural dynamics. In this review, I present examples of XAFS that apply to the local structure and dynamics of functional materials: (1) structure phase transition in perovskite PbTiO3 and magnetic FeRhPd alloys; (2) nano-scaled fluctuations related to their magnetic properties in Ni–Mn alloys and Fe/Cr thin films; and (3) the Debye–Waller factors related to the chemical reactivity for catalysis in polyanions and ligand exchange reaction. This study shows that the local structure and dynamics are related to the characteristic function of the materials.

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15

Ming, Xing, Xing Meng, Qiao-Ling Xu, Fei Du, Ying-Jin Wei, and Gang Chen. "Uniaxial pressure induced phase transitions in multiferroic materials BiCoO3." RSC Adv. 4, no. 110 (2014): 64601–7. http://dx.doi.org/10.1039/c4ra11408f.

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Анотація:

The crystallographic structure stability, spin state and electronic structure variation in tetragonal multiferroic material BiCoO₃under uniaxial pressure are investigated by means of first-principles density functional theory calculations.

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16

Cao, Mao‐Sheng, Jin‐Cheng Shu, Xi‐Xi Wang, Xin Wang, Min Zhang, Hui‐Jing Yang, Xiao‐Yong Fang, and Jie Yuan. "Electronic Structure and Electromagnetic Properties for 2D Electromagnetic Functional Materials in Gigahertz Frequency." Annalen der Physik 531, no. 4 (February 11, 2019): 1800390. http://dx.doi.org/10.1002/andp.201800390.

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17

Abbas, Fysol Ibna, Yuki Nakahira, Aichi Yamashita, Md Riad Kasem, Miku Yoshida, Yosuke Goto, Akira Miura, et al. "Estimation of the Grüneisen Parameter of High-Entropy Alloy-Type Functional Materials: The Cases of REO0.7F0.3BiS2 and MTe." Condensed Matter 7, no. 2 (April 18, 2022): 34. http://dx.doi.org/10.3390/condmat7020034.

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Анотація:

In functional materials such as thermoelectric materials and superconductors, the interplay between functionality, electronic structure, and phonon characteristics is one of the key factors to improve functionality and to understand the underlying mechanisms. In the first part of this article, we briefly review investigations on lattice anharmonicity in functional materials on the basis of the Grüneisen parameter (γG). We show that γG can be a good index for large lattice anharmonicity and for detecting a change in anharmonicity amplitude in functional materials. Then, we show original results on the estimation of γG for recently developed high-entropy alloy-type (HEA-type) functional materials with a layered structure and a NaCl-type structure. As a common trend for those two systems with two- and three-dimensional structures, we found that γG increased with a slight increase in the configurational entropy of mixing (ΔSmix) and then decreased with increasing ΔSmix in the high-entropy region.

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18

Kim, Yong-Wu, Kyung-Sub Kim, and Seung-Kyun Kang. "Biodegradable Functional Inorganic/Organic Hybrid Composite Materials for Transient Electronic Devices." Journal of Flexible and Printed Electronics 2, no. 1 (June 2023): 25–45. http://dx.doi.org/10.56767/jfpe.2023.2.1.25.

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Анотація:

The utilization of patch-type components, ranging from attachable disposable devices to implantable medical devices, is accelerating. Biodegradable electronic components are expected to effectively alleviate environmental issues caused by waste and address cost-related concerns associated with recycling operations, serving as environmentally friendly electronic components. Moreover, they mark the starting point for implantable medical devices that do not require removal surgery. In this paper, we comprehensively summarize and discuss the structure, components, examples, fabrication methods, and recent trends in the application areas of biodegradable functional composites, which possess advantages as materials for biodegradable electronic components. Furthermore, we also discuss the prospects and challenges in the development of biodegradable functional composites. This paper is expected to provide an important tool and useful strategies for the design of biodegradable functional composites.

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19

Pshenay-Severin, Dmitry A., and Alexander T. Burkov. "Electronic Structure of B20 (FeSi-Type) Transition-Metal Monosilicides." Materials 12, no. 17 (August 24, 2019): 2710. http://dx.doi.org/10.3390/ma12172710.

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Анотація:

Monosilicides of transition metals crystallizing in a B20 (FeSi-type) structure (space group P2 1 3, #198) possess a wide range of specific properties. Among them are semiconductors, metals, and paramagnetic, diamagnetic, and ferromagnetic compounds. Some of them were studied as promising thermoelectric materials. Recently, B20 monosilicides have attracted attention as a new class of topological semimetals with topological charge greater than unity. In the present work, we analyze the electronic structures of B20-type monosilicides of the fourth, fifth, and sixth periods of the Periodic Table in order to reveal their common features and peculiarities. To make this analysis more consistent, we performed a density-functional study of the electronic structures of the monosilicides in a unified manner. We reviewed the results of previous calculations and the available experimental data, comparing them with our results. The band structures of ReSi and TcSi not found in the literature were calculated and analyzed as well. The topological properties of these materials and of some isostructural germanides and stannides were investigated. Analysis reveals the current understanding of electronic structures and properties of this compound group.

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20

Usseinov, Abay, Zhanymgul Koishybayeva, Alexander Platonenko, Vladimir Pankratov, Yana Suchikova, Abdirash Akilbekov, Maxim Zdorovets, Juris Purans, and Anatoli I. Popov. "Vacancy Defects in Ga2O3: First-Principles Calculations of Electronic Structure." Materials 14, no. 23 (December 2, 2021): 7384. http://dx.doi.org/10.3390/ma14237384.

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Анотація:

First-principles density functional theory (DFT) is employed to study the electronic structure of oxygen and gallium vacancies in monoclinic bulk β-Ga2O3 crystals. Hybrid exchange–correlation functional B3LYP within the density functional theory and supercell approach were successfully used to simulate isolated point defects in β-Ga2O3. Based on the results of our calculations, we predict that an oxygen vacancy in β-Ga2O3 is a deep donor defect which cannot be an effective source of electrons and, thus, is not responsible for n-type conductivity in β-Ga2O3. On the other hand, all types of charge states of gallium vacancies are sufficiently deep acceptors with transition levels more than 1.5 eV above the valence band of the crystal. Due to high formation energy of above 10 eV, they cannot be considered as a source of p-type conductivity in β-Ga2O3.

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21

Lian, Jia-Jin, Wen-Tao Guo, and Qi-Jun Sun. "Emerging Functional Polymer Composites for Tactile Sensing." Materials 16, no. 12 (June 11, 2023): 4310. http://dx.doi.org/10.3390/ma16124310.

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Анотація:

In recent years, extensive research has been conducted on the development of high-performance flexible tactile sensors, pursuing the next generation of highly intelligent electronics with diverse potential applications in self-powered wearable sensors, human–machine interactions, electronic skin, and soft robotics. Among the most promising materials that have emerged in this context are functional polymer composites (FPCs), which exhibit exceptional mechanical and electrical properties, enabling them to be excellent candidates for tactile sensors. Herein, this review provides a comprehensive overview of recent advances in FPCs-based tactile sensors, including the fundamental principle, the necessary property parameter, the unique device structure, and the fabrication process of different types of tactile sensors. Examples of FPCs are elaborated with a focus on miniaturization, self-healing, self-cleaning, integration, biodegradation, and neural control. Furthermore, the applications of FPC-based tactile sensors in tactile perception, human–machine interaction, and healthcare are further described. Finally, the existing limitations and technical challenges for FPCs-based tactile sensors are briefly discussed, offering potential avenues for the development of electronic products.

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22

Fritsch, Daniel. "Revisiting the Cu-Zn Disorder in Kesterite Type Cu2ZnSnSe4 Employing a Novel Approach to Hybrid Functional Calculations." Applied Sciences 12, no. 5 (March 2, 2022): 2576. http://dx.doi.org/10.3390/app12052576.

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Анотація:

In recent years, the search for more efficient and environmentally friendly materials to be employed in the next generation of thin film solar cell devices has seen a shift towards hybrid halide perovskites and chalcogenide materials crystallising in the kesterite crystal structure. Prime examples for the latter are Cu2ZnSnS4, Cu2ZnSnSe4, and their solid solution Cu2ZnSn(SxSe1−x)4, where actual devices already demonstrated power conversion efficiencies of about 13 %. However, in their naturally occurring kesterite crystal structure, the so-called Cu-Zn disorder plays an important role and impacts the structural, electronic, and optical properties. To understand the influence of Cu-Zn disorder, we perform first-principles calculations based on density functional theory combined with special quasirandom structures to accurately model the cation disorder. Since the electronic band gaps and derived optical properties are severely underestimated by (semi)local exchange and correlation functionals, supplementary hybrid functional calculations have been performed. Concerning the latter, we additionally employ a recently devised technique to speed up structural relaxations for hybrid functional calculations. Our calculations show that the Cu-Zn disorder leads to a slight increase in the unit cell volume compared to the conventional kesterite structure showing full cation order, and that the band gap gets reduced by about 0.2 eV, which is in very good agreement with earlier experimental and theoretical findings. Our detailed results on structural, electronic, and optical properties will be discussed with respect to available experimental data, and will provide further insights into the atomistic origin of the disorder-induced band gap lowering in these promising kesterite type materials.

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23

Lu, Pengxian, Zigang Shen, and Xing Hu. "Electronic structure of the thermoelectric materials PbTe and AgPb18SbTe20 from first-principles calculations." Journal of Materials Research 25, no. 6 (June 2010): 1030–36. http://dx.doi.org/10.1557/jmr.2010.0145.

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Анотація:

To investigate the effects of substituting Ag and Sb for Pb on the thermoelectric properties of PbTe, the electronic structures of PbTe and AgPb18SbTe20 were calculated by using the linearized augmented plane wave based on the density-functional theory of the first principles. By comparing the differences in the band structure, the partial density of states (PDOS), the scanning transmission microscope, and the electron density difference for PbTe and AgPb18SbTe20, we explained the reason from the aspect of electronic structures why the thermoelectric properties of AgPb18SbTe20 could be improved significantly. Our results suggest that the excellent thermoelectric properties of AgPb18SbTe20 should be attributed in part to the narrowing of its band gap, band structure anisotropy, the much extrema and large DOS near Fermi energy, as well as the large effective mass of electrons. Moreover, the complex bonding behaviors for which the strong bonds and the weak bonds are coexisted, and the electrovalence and covalence of Pb–Te bond are mixed should also play an important role in the enhancement of the thermoelectric properties of the AgPb18SbTe20.

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24

Kurzman, Joshua A., Mao-Sheng Miao, and Ram Seshadri. "Hybrid functional electronic structure of PbPdO2, a small-gap semiconductor." Journal of Physics: Condensed Matter 23, no. 46 (November 1, 2011): 465501. http://dx.doi.org/10.1088/0953-8984/23/46/465501.

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25

French, M., R. Schwartz, H. Stolz, and R. Redmer. "Electronic band structure of Cu2O by spin density functional theory." Journal of Physics: Condensed Matter 21, no. 1 (December 1, 2008): 015502. http://dx.doi.org/10.1088/0953-8984/21/1/015502.

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26

Abuova, Aisulu, Nurpeiis Merali, Fatima Abuova, Vladimir Khovaylo, Nursultan Sagatov, and Talgat Inerbaev. "Electronic Properties and Chemical Bonding in V2FeSi and Fe2VSi Heusler Alloys." Crystals 12, no. 11 (October 29, 2022): 1546. http://dx.doi.org/10.3390/cryst12111546.

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Анотація:

First-principles calculations of the stability, electronic, and magnetic properties of full-Heusler compound V2FeSi and Fe2VSi in regular (L21) and inverse (XA) structures have been performed using density functional theory within an SCAN meta-GGA functional. It is found that the XA crystal lattice is energetically more favorable for V2FeSi, while Fe2VSi forms the L21 structure. In both cases, the electronic structure of the energetically stable modifications corresponds to half-metallic ferrimagnets. Magnetic properties of energetically favorable structures obey the Slater–Pauling rule. All considered properties of the studied structures are explained within the crystal orbital Hamilton population analysis.

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27

Li, Teng, Shi Liang Yang, Wei Kui Wang, Yan Wei, and Qing Zhang. "Simulation of Optical Properties of Mn-Doped ZnO Based on Density Functional Theory." Applied Mechanics and Materials 127 (October 2011): 144–47. http://dx.doi.org/10.4028/www.scientific.net/amm.127.144.

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Анотація:

The electronic structures and optical linear response functions of ZnO are calculated. The relationships between electronic structures and optical properties are investigated by using first-principles based upon the density functional theory. The dielectric functions , reflection spectra ,refractive index and of ZnO dominated by electron inter-band transitions are analyzed interms of the precisely calculated band structure and Conductivity density of state. Furthermore, we analyzed the change of electron structure, bonding and optical properties after doping in comparison with the experimental results. The theoretical results offering theoretical data for the design and application of optoelectronic materials of ZnO. Meanwhile , the calculated results also enable more precise monitoring and controlling during the growth of ZnO material .

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28

EGLITIS, R. I., H. SHI, and G. BORSTEL. "FIRST-PRINCIPLES CALCULATIONS OF THE CaF2(111), (110), AND (100) SURFACE ELECTRONIC AND BAND STRUCTURE." Surface Review and Letters 13, no. 02n03 (April 2006): 149–54. http://dx.doi.org/10.1142/s0218625x06008190.

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Анотація:

We present and discuss the results of calculations of the CaF 2 bulk and surface electronic structure. Our results show, that the best agreement with experiment for the optical band gap (12.1 eV) can be obtained using a hybrid Hartree–Fock and density functional theory exchange functional, in which Hartree–Fock exchange is mixed with density functional theory exchange functionals, using Becke's three-parameter method, combined with the nonlocal correlation functionals by Perdew and Wang (10.96 eV). We also present calculations of CaF 2(111), (110), and (100) surfaces. Our calculated surface energies confirm that the CaF 2(111) surface is the most stable one, in agreement with the experiment.

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29

Jin, L., X. M. Zhang, X. F. Dai, L. Y. Wang, H. Y. Liu, and G. D. Liu. "Screening topological materials with a CsCl-type structure in crystallographic databases." IUCrJ 6, no. 4 (June 13, 2019): 688–94. http://dx.doi.org/10.1107/s2052252519007383.

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Анотація:

CsCl-type materials have many outstanding characteristics, i.e. simple in structure, ease of synthesis and good stability at room temperature, thus are an excellent choice for designing functional materials. Using high-throughput first-principles calculations, a large number of topological semimetals/metals (TMs) were designed from CsCl-type materials found in crystallographic databases and their crystal and electronic structures have been studied. The CsCl-type TMs in this work show rich topological character, ranging from triple nodal points, type-I nodal lines and critical-type nodal lines, to hybrid nodal lines. The TMs identified show clean topological band structures near the Fermi level, which are suitable for experimental investigations and future applications. This work provides a rich data set of TMs with a CsCl-type structure.

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30

Marzari, Nicola. "Realistic Modeling of Nanostructures Using Density Functional Theory." MRS Bulletin 31, no. 9 (September 2006): 681–87. http://dx.doi.org/10.1557/mrs2006.177.

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Анотація:

AbstractThe development of materials and devices at the nanoscale presents great challenges, from synthesis to assembly to characterization. Often, progress can only be made by complementing experimental work with electronic-structure modeling, harnessing the efficiency, predictive power, and atomic resolution of density functional theory to describe molecular architectures exactly at those scales (hundreds or thousands of atoms) where the most promising and undiscovered properties are to be engineered. Some of the next-generation technologies that will benefit first from first-principles simulations encompass areas as diverse as energy and information storage and retrieval, detection and sensing of biological and foreign contaminants, nanostructured catalysts, nanomechanical devices, hybrid organic-inorganic and biologically inspired materials, and novel computer technologies based on integrated optical and electronic platforms. This article reviews some of the recent successes and insights gained by electronic-structure modeling, ranging from carbon nanotubes to semiconducting nanoparticles, quantum dots, and self-assembled monolayers.

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31

Cooper, Valentino R., Brian K. Voas, Craig A. Bridges, James R. Morris, and Scott P. Beckman. "First principles materials design of novel functional oxides." Journal of Advanced Dielectrics 06, no. 02 (June 2016): 1650011. http://dx.doi.org/10.1142/s2010135x16500119.

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Анотація:

We review our efforts to develop and implement robust computational approaches for exploring phase stability to facilitate the prediction-to-synthesis process of novel functional oxides. These efforts focus on a synergy between (i) electronic structure calculations for properties predictions, (ii) phenomenological/empirical methods for examining phase stability as related to both phase segregation and temperature-dependent transitions and (iii) experimental validation through synthesis and characterization. We illustrate this philosophy by examining an inaugural study that seeks to discover novel functional oxides with high piezoelectric responses. Our results show progress towards developing a framework through which solid solutions can be studied to predict materials with enhanced properties that can be synthesized and remain active under device relevant conditions.

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32

Mohyedin, Muhammad Zamir, Afiq Radzwan, Mohammad Fariz Mohamad Taib, Rosnah Zakaria, Nor Kartini Jaafar, Masnawi Mustaffa, and Nazli Ahmad Aini. "Structural and Electronic Properties of Orthorhombic Phase Bi2Se3 Based On First-Principles Study." Scientific Research Journal 16, no. 2 (November 18, 2019): 77. http://dx.doi.org/10.24191/srj.v16i2.6359.

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Bi2Se3 is one of the promising materials in thermoelectric devices and very useful out of environmental concern due to its efficiency to perform at room temperature. Based on the first-principles calculation of density functional theory (DFT) by using CASTEP computer code, structural and electronic properties of Bi2Se3 were investigated. The calculation is conducted within the exchange-correlation of local density approximation (LDA) and generalized gradient approximation within the revision of Perdew-Burke-Ernzerhof (GGA-PBE) functional. It was found that the results are consistent with previous works of theoretical study with small percentage difference. LDA exchange-correlation functional method is more accurate and have a better agreement than GGA-PBE to describe the structural properties of Bi2Se3 which consist of lattice parameters. LDA functional also shown more accurate electronic structure of Bi2Se3 that consist of band structure and density of states (DOS) which consistent with most previous theoretical works with small percentage difference. This study proves the reliability of CASTEP computer code and show LDA exchange-correlation functional is more accurate in describing the nature of Bi2Se3 compared to the other functionals.

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33

Raza, Arsen, and Mauro Perfetti. "Electronic structure and magnetic anisotropy design of functional metal complexes." Coordination Chemistry Reviews 490 (September 2023): 215213. http://dx.doi.org/10.1016/j.ccr.2023.215213.

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34

Vogel, Dayton J., Dorina F. Sava Gallis, Tina M. Nenoff, and Jessica M. Rimsza. "Structure and electronic properties of rare earth DOBDC metal–organic-frameworks." Physical Chemistry Chemical Physics 21, no. 41 (2019): 23085–93. http://dx.doi.org/10.1039/c9cp04038b.

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Density functional theory is used to investigate rare-earth metal organic frameworks (MOFs) and characterize the level of theory needed to predict structural and electronic properties in MOF materials with 4f-electrons.

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35

Klepeis, John E. "Introduction to first-principles electronic structure methods: Application to actinide materials." Journal of Materials Research 21, no. 12 (December 2006): 2979–85. http://dx.doi.org/10.1557/jmr.2006.0371.

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Анотація:

This paper provides an introduction for non-experts to first-principles electronic structure methods that are widely used in condensed-matter physics. Particular emphasis is placed on giving the appropriate background information needed to better appreciate the use of these methods to study actinide and other materials. Specifically, the underlying theory is described in sufficient detail to enable an understanding of the relative strengths and weaknesses of the methods. In addition, the meaning of commonly used terminology is explained, including density functional theory (DFT), local density approximation (LDA), and generalized gradient approximation (GGA), as well as linear muffin-tin orbital (LMTO), linear augmented plane wave (LAPW), and pseudopotential methods. Methodologies that extend the basic theory to address specific limitations are also briefly discussed. Finally, a few illustrative applications are presented, including quantum molecular dynamics (QMD) simulations and studies of surfaces, impurities, and defects. The paper concludes by addressing the current controversy regarding magnetic calculations for actinide materials.

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36

Subedi, Dipak Kumar, Rajesh Shrestha, Sudarshan Shrestha, Mohan Raj Bhattarai, and Bipin Aryal. "Electronic Band Structure of MXene Material (V2C)." Patan Pragya 11, no. 02 (December 31, 2022): 34–46. http://dx.doi.org/10.3126/pragya.v11i02.52005.

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MXene materials have received a strong boost of interest due to the prediction of behaving as topological dielectric or non conductor which is used in spintronic devices and for future technology device. In this experiment DFT (Density Functional Theory) based Quantum Express code is used to calculate the band structure and DOS of MXene material (i.e. V2C) by setting non-polarized spin polarization framework. From the geometric optimization, lattice parameter is found to be a = 2.945 Å, b = 8.836 Å, c = 28.19 Å. Since its bulk is insulating in nature, we observed MXene layer as conducting i.e. bands overlapping within fermi surface. Similar kind of scenario is observed in DOS which resembles escorted by the previously predicted results.

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37

Liu, Qing-Lu, Zong-Yan Zhao, and Jian-Hong Yi. "Effects of crystal structure and composition on the photocatalytic performance of Ta–O–N functional materials." Physical Chemistry Chemical Physics 20, no. 17 (2018): 12005–15. http://dx.doi.org/10.1039/c8cp00432c.

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In Ta–O–N functional materials, the interaction between atomic core and valence electronic states, and the overlapping between valence electronic states mainly influence the band gap and the band edge position. According to the requirements, Ta₃N₅ and TaON are suitable candidate materials for efficient photocatalyst.

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38

Oreshonkov, Aleksandr S., Evgenii M. Roginskii, Nikolai P. Shestakov, Irina A. Gudim, Vladislav L. Temerov, Ivan V. Nemtsev, Maxim S. Molokeev, Sergey V. Adichtchev, Alexey M. Pugachev, and Yuriy G. Denisenko. "Structural, Electronic and Vibrational Properties of YAl3(BO3)4." Materials 13, no. 3 (January 23, 2020): 545. http://dx.doi.org/10.3390/ma13030545.

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The crystal structure of YAl3(BO3)4 is obtained by Rietveld refinement analysis in the present study. The dynamical properties are studied both theoretically and experimentally. The experimental Raman and Infrared spectra are interpreted using the results of ab initio calculations within density functional theory. The phonon band gap in the Infrared spectrum is observed in both trigonal and hypothetical monoclinic structures of YAl3(BO3)4. The electronic band structure is studied theoretically, and the value of the band gap is obtained. It was found that the YAl3(BO3)4 is an indirect band gap dielectric material.

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39

Hasnip, Philip J., Keith Refson, Matt I. J. Probert, Jonathan R. Yates, Stewart J. Clark, and Chris J. Pickard. "Density functional theory in the solid state." Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences 372, no. 2011 (March 13, 2014): 20130270. http://dx.doi.org/10.1098/rsta.2013.0270.

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Density functional theory (DFT) has been used in many fields of the physical sciences, but none so successfully as in the solid state. From its origins in condensed matter physics, it has expanded into materials science, high-pressure physics and mineralogy, solid-state chemistry and more, powering entire computational subdisciplines. Modern DFT simulation codes can calculate a vast range of structural, chemical, optical, spectroscopic, elastic, vibrational and thermodynamic phenomena. The ability to predict structure–property relationships has revolutionized experimental fields, such as vibrational and solid-state NMR spectroscopy, where it is the primary method to analyse and interpret experimental spectra. In semiconductor physics, great progress has been made in the electronic structure of bulk and defect states despite the severe challenges presented by the description of excited states. Studies are no longer restricted to known crystallographic structures. DFT is increasingly used as an exploratory tool for materials discovery and computational experiments, culminating in ex nihilo crystal structure prediction, which addresses the long-standing difficult problem of how to predict crystal structure polymorphs from nothing but a specified chemical composition. We present an overview of the capabilities of solid-state DFT simulations in all of these topics, illustrated with recent examples using the CASTEP computer program.

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40

Samardak, Vadim Yu, Alexander A. Komissarov, Alexander A. Dotsenko, Vladimir V. Korochentsev, Ivan S. Osmushko, Anton A. Belov, Pavel S. Mushtuk, et al. "Electronic Structure of NdFeCoB Oxide Magnetic Particles Studied by DFT Calculations and XPS." Materials 16, no. 3 (January 29, 2023): 1154. http://dx.doi.org/10.3390/ma16031154.

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Neodymium-iron-boron magnetic oxide powders synthesized by sol–gel Pechini method were studied by using X-ray photoelectron spectroscopy (XPS) and quantum chemical modeling. The powder structure was examined by using X-ray diffraction (XRD) and modeled by using density functional theory (DFT) approximation. The electronic structures of the core and valent regions were determined experimentally by using X-ray photoelectron spectroscopy and modeled by using quantum chemical methods. This study provides important insights into the electronic structure and chemical bonding of atoms of NdFeCoB oxide particles with the partial substitution of Fe by Co atoms.

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41

Huan, Yuchun, Kaidi Wu, Changjiu Li, Hanlin Liao, Marc Debliquy, and Chao Zhang. "Micro-nano structured functional coatings deposited by liquid plasma spraying." Journal of Advanced Ceramics 9, no. 5 (August 10, 2020): 517–34. http://dx.doi.org/10.1007/s40145-020-0402-9.

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Abstract Inspired by the micro-nano structure on the surface of biological materials or living organisms, micro-nano structure has been widely investigated in the field of functional coatings. Due to its large specific surface area, porosity, and dual-scale structure, it has recently attracted special attention. The typical fabrication processes of micro-nano structured coatings include sol-gel, hydrothermal synthesis, chemical vapor deposition, etc. This paper presents the main features of a recent deposition and synthesis technique, liquid plasma spraying (LPS). LPS is an important technical improvement of atmospheric plasma spraying. Compared with atmospheric plasma spraying, LPS is more suitable for preparing functional coatings with micro-nano structure. Micro-nano structured coatings are mainly classified into hierarchical-structure and binary-structure. The present study reviews the preparation technology, structural characteristics, functional properties, and potential applications of LPS coatings with a micro-nano structure. The micro-nano structured coatings obtained through tailoring the structure will present excellent performances.

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42

Zhang, Shuai, Yu Zhang, Xing Qiang Yang, Gen Quan Li, and Zhi Wen Lu. "Probing the structures and electronic properties of anionic and neutral BiAun−1,0 (n = 2–20) clusters: a pyramid-like BiAu13 cluster." New Journal of Chemistry 43, no. 25 (2019): 10030–37. http://dx.doi.org/10.1039/c9nj01821b.

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The geometric structures and electronic properties of bismuth-doped gold clusters, BiAu_n^−1,0 (n = 2–20), are studied via a combination of the Crystal structure AnaLYsis by Particle Swarm Optimization structure prediction software and the density functional theory approach.

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43

Majtyka-Piłat, Anna, Marcin Wojtyniak, Łukasz Laskowski, and Dariusz Chrobak. "Structure and Properties of Copper Pyrophosphate by First-Principle Calculations." Materials 15, no. 3 (January 22, 2022): 842. http://dx.doi.org/10.3390/ma15030842.

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Investigated the structural, electronic, and magnetic properties of copper pyrophosphate dihydrate (CuPPD) by the first-principle calculations based on the density functional theory (DFT). Simulations were performed with the generalized gradient approximation (GGA) of the exchange-correlation functional (Exc) supplemented by an on-site Coulomb self-interaction (U–Hubbard term). It was confirmed that the GGA method did not provide a satisfactory result in predicting the electronic energy band gap width (Eg) of the CuPPD crystals. Simultaneously, we measured the Eg of CuPPD nanocrystal placed inside mesoporous silica using the ultraviolet–visible spectroscopy (UV–VIS) technique. The proposed Hubbard correction for Cu-3d and O-2p states at U = 4.64 eV reproduces the experimental value of Eg = 2.34 eV. The electronic properties presented in this study and the results of UV–VIS investigations likely identify the semiconductor character of CuPPD crystal, which raises the prospect of using it as a component determining functional properties of nanomaterials, including quantum dots.

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44

Chibueze, TC. "Ab initio study of mechanical, phonon and electronic Properties of cubic zinc-blende structure of ZnO." NIGERIAN ANNALS OF PURE AND APPLIED SCIENCES 4, no. 1 (August 19, 2021): 130–38. http://dx.doi.org/10.46912/napas.190.

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The search for functional materials in opto-electronic devices is a major aspect of material research in contemporary times and a meta-stable structure of ZnO has been proposed as one such relevant materials. Herein the elastic constants, lattice dynamical and electronic properties of the cubic zinc-blende ZnO (ZB-ZnO) were studied at ambient pressure using the density functional theory method within the generalized gradient approximation. The result shows that ZB-ZnO is mechanically and dynamically stable, ductile and a direct band gap semiconductor and is very promising for opto-electronic applications. The results are in fair agreement with the available data in the literature.

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45

Raybaud, P., J. Hafner, G. Kresse, and H. Toulhoat. "Ab initiodensity functional studies of transition-metal sulphides: II. Electronic structure." Journal of Physics: Condensed Matter 9, no. 50 (December 15, 1997): 11107–40. http://dx.doi.org/10.1088/0953-8984/9/50/014.

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46

Råsander, Mikael, Lars Bergqvist, and Anna Delin. "Density functional theory study of the electronic structure of fluorite Cu2Se." Journal of Physics: Condensed Matter 25, no. 12 (February 28, 2013): 125503. http://dx.doi.org/10.1088/0953-8984/25/12/125503.

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47

Akai, Yoshio, and Susumu Saito. "Electronic structure, energetics and geometric structure of carbon nanotubes: A density-functional study." Physica E: Low-dimensional Systems and Nanostructures 29, no. 3-4 (November 2005): 555–59. http://dx.doi.org/10.1016/j.physe.2005.06.026.

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48

Ueda, S. "Application of hard X-ray photoelectron spectroscopy to electronic structure measurements for various functional materials." Journal of Electron Spectroscopy and Related Phenomena 190 (October 2013): 235–41. http://dx.doi.org/10.1016/j.elspec.2013.01.009.

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49

Lu, Wanheng, and Kaiyang Zeng. "Characterization of local electric properties of oxide materials using scanning probe microscopy techniques: A review." Functional Materials Letters 11, no. 05 (October 2018): 1830002. http://dx.doi.org/10.1142/s1793604718300025.

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The structure-function relationship at the nanoscale is of great importance for many functional materials, such as metal oxides. To explore this relationship, Scanning Probe Microscopy (SPM)-based techniques are used as powerful and effective methods owing to their capability to investigate the local surface structures and multiple properties of the materials with a high spatial resolution. This paper gives an overview of SPM-based techniques for characterizing the electric properties of metal oxides with potential in the applications of electronics devices. Three types of SPM techniques, including conductive AFM ([Formula: see text]-AFM), Kelvin Probe Force Microscopy (KPFM), and Electrostatic Force Microscopy (EFM), are summarized with focus on their principles and advances in measuring the electronic transport, ionic dynamics, the work functions and the surface charges of oxides.

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50

Wang, Mingjie, Guowei Zhang, Hong Xu, and Yizheng Fu. "Investigation on Mg3Sb2/Mg2Si Heterogeneous Nucleation Interface Using Density Functional Theory." Materials 13, no. 7 (April 3, 2020): 1681. http://dx.doi.org/10.3390/ma13071681.

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In this study, the cohesive energy, interfacial energy, electronic structure, and bonding of Mg2Si (111)/Mg3Sb2 (0001) were investigated by using the first-principles method based on density functional theory. Meanwhile, the mechanism of the Mg3Sb2 heterogeneous nucleation potency on Mg2Si grains was revealed. The results indicated that the Mg3Sb2 (0001) slab and the Mg2Si (111) slab achieved bulk-like characteristics when the atomic layers N ≥ 11, and the work of adhesion of the hollow-site (HCP) stacking structure (the interfacial Sb atom located on top of the Si atom in the second layer of Mg2Si) was larger than that of the other stacking structures. For the four HCP stacking structures, the Sb-terminated Mg3Sb2/Si-terminated Mg2Si interface with a hollow site showed the largest work of adhesion and the smallest interfacial energy, which implied the strongest stability among 12 different interface models. In addition, the difference in the charge density and the partial density of states indicated that the electronic structure of the Si-HCP-Sb interface presented a strong covalent, and the bonding of the Si-HCP-Mg interface and the Mg-HCP-Sb interface was a mixture of a covalent bond and a metallic bond, while the Mg-HCP-Mg interfacial bonding corresponded to metallicity. As a result, the Mg2Si was conducive to form a nucleus on the Sb-terminated-hollow-site Mg3Sb2 (0001) surface, and the Mg3Sb2 particles promoted the Mg2Si heterogeneous nucleation, which was consistent with the experimental expectations.

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