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  1. 1
    The Electronic, Magnetic, Half-Metallic and Mechanical Properties of the Equiatomic Quaternary Heusler Compounds FeRhCrSi and FePdCrSi: A First-Principles Study
    Subjects: “...first-principles method...”
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  2. 2
    First-Principles Study on the Adsorption and Dissociation of Impurities on Copper Current Collector in Electrolyte for Lithium-Ion Batteries
    Subjects: “...first-principles method...”
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  3. 3
    The Effects of Carbon Content on the Anisotropic Deformation Mechanism of Boron Carbide
    by Jun Li, Lisheng Liu, Shuang Xu, Jinyong Zhang, Yuanli Wu
    Published 2018-09-01
    Subjects: “...first-principles method...”
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    Article
  4. 4
    First-Principle Insight Into the Effects of Oxygen Vacancies on the Electronic, Photocatalytic, and Optical Properties of Monoclinic BiVO4(001)
    Subjects: “...first-principles method...”
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  5. 5
    Theoretical Study of Sulphur Atoms’ Adsorption and Migration Behaviors on Diamond (001) Surface
    Subjects: “...first-principles method...”
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  6. 6
    Estudo dos Estágios Iniciais do Crescimento de Ge Sobre Si(100)
    by Gustavo Martini Dalpian
    Published 2000
    Subjects: “... First Principles Method. ...”
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  7. 7
    Estudo dos Estágios Iniciais do Crescimento de Ge Sobre Si(100)
    by Dalpian, Gustavo Martini
    Published 2000
    Subjects: “...First Principles Method....”
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  8. 8
    Magnetic two‐dimensional layered crystals meet with ferromagnetic semiconductors
    Subjects: “...first‐principles methods...”
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  9. 9
    Investigation on Mg<sub>3</sub>Sb<sub>2</sub>/Mg<sub>2</sub>Si Heterogeneous Nucleation Interface Using Density Functional Theory
    by Mingjie Wang, Guowei Zhang, Hong Xu, Yizheng Fu
    Published 2020-04-01
    Subjects: “...first-principles method...”
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    Article
  10. 10
    Theoretical investigations of Li+ and Co3+ positions for layered LiCoO2 Lithium ion battery cathode material using first principle method
    Subjects: “...First Principle Method...”
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  11. 11
    Adsorption of K Ions on Single-Layer GeC for Potential Anode of K Ion Batteries
    by Yue Ma, Sen Xu, Xiaofeng Fan, David J. Singh, Weitao Zheng
    Published 2021-07-01
    Subjects: “...first-principle methods...”
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    Article
  12. 12
    Effect of Cu F Co-doping on the Properties of AgSnO<sub>2</sub> Contact
    Subjects: “...first-principles method...”
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  13. 13
    Theoretical investigations of Li+ and Co3+ positions for layered LiCoO2 lithium ion battery cathode material using first principle method
    Subjects: “...First Principle Method...”
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  14. 14
    Theoretical Studies of the Adsorption and Migration Behavior of Boron Atoms on Hydrogen-Terminated Diamond (001) Surface
    Subjects: “...first principles methods...”
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    Article
  15. 15
    Effects of Alloying Atoms on Antiphase Boundary Energy and Yield Stress Anomaly of L12 Intermetallics: First-Principles Study
    Subjects: “...first-principle methods...”
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    Article
  16. 16
    Metal-Free Half-Metallicity in B-Doped gh-C3N4 Systems
    Subjects: “...First-principles methods...”
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    Article
  17. 17
    Advanced First-Principle Modeling of Relativistic Ruddlesden—Popper Strontium Iridates
    by Peitao Liu, Cesare Franchini
    Published 2021-03-01
    Subjects: “...first-principle methods...”
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    Article
  18. 18
    First Principles Study on the Thermodynamic and Elastic Mechanical Stability of Mg<sub>2</sub>X (X = Si,Ge) Intermetallics with (anti) Vacancy Point Defects
    Subjects: “...first principle method...”
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    Article
  19. 19
    Large piezoelectricity response in Li and Ti (or Zr) co-alloyed w-AlN
    Subjects: “...First principle method...”
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  20. 20
    The electronic structures and p-type performance of group IA and VA atoms in NiO: A first principles study
    by Chen, Y., Fan, S.W
    Published 2022
    Subjects: “...First principle method...”
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