First Principle Study of the Mechanical Properties and Phonon Dispersion of the Iron Pnictide Compound EuFe2As2 by N. K. Omboga, C. O. Otieno, P. W. O. Nyawere

“…We present results on the first principle study of the elastic constants and the phonon dispersion of EuFe2As2 at zero pressure. …”
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First-principles generated mechanical property database for multi-component Al alloys: Focusing on Al-rich corner by Wang J., Du Y., Tao X., Ouyang Y., Zhang L., Chen Q., Engström A.

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Origin of Visible Light Photocatalytic Activity of Ag3AsO4 from First-Principles Calculation by Yan Gong, Hongtao Yu, Xie Quan

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First-principles study of structural, elastic, electronic, transport properties, and dielectric breakdown of Cs2Te photocathode by Gaoxue Wang, Jinlin Zhang, Chengkun Huang, Dimitre A. Dimitrov, Anna Alexander, Evgenya I. Simakov

“…In this study, we employ first-principles calculations to provide detailed structural, elastic, electronic and transport properties of Cs2Te. …”
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First-Principles-Based Structural and Mechanical Properties of Al₃Ni Under High Pressure by Chuncai Xiao, Baiyuan Yang, Zhangli Lai, Zhiquan Chen, Huaiyang Yang, Hui Wang, Yunzhi Zhou, Xianshi Zeng

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Revised direct bandgap and band parameters for AlP: hybrid-functional first-principles calculations vs experiment by Cónal Murphy, Eoin P. O’Reilly, Christopher A. Broderick

“…Critically, using hybrid-functional first-principles calculations, we find that the Γ6c–Γ8v bandgap is ∼1 eV larger than the widely assumed value of 3.63 eV. …”
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Role of solute elements in Mg-Mg2Ni hydrogen storage alloys: A first-principles calculation study by Min-Seok Yoon, Jae Hur, Seo-Hui Park, Ui-Jong Lee, Guanglong Xu, Hyung-Ki Park, Byeong-Chan Suh, Young Min Kim, Won-Seok Ko

“…The effects of various alloying elements on the performance of Mg-Mg2Ni hydrogen storage alloys were investigated by performing first-principles density functional theory calculations. …”
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Structural, electronic and magnetic properties of Fe2TiP full-Heusler compound: A first-principles study by Reza Sarhaddi

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Electronic Properties of Ultra‐Wide Bandgap BxAl1−xN Computed from First‐Principles Simulations by Cody L. Milne, Tathagata Biswas, Arunima K. Singh

“…In this article, the electronic properties of 17 recently predicted ground states of BxAl1−xN in the x = 0 − 1 range are predicted using first‐principles density functional theory and many‐body perturbation theory within GW approximation. …”
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Site occupancy of transition elements in C15 NbCr2 laves phase: A first-principles study by Long Q., Wang J., Du Y., Nie X., Jin Z.

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First-Principles Calculations to Investigate the Third-Order Elastic Constants and Mechanical Properties of Mg, Be, Ti, Zn, Zr, and Cd by Xiaoqing Yang, Zhenya Meng, Hailin Cao

“…The method of homogeneous deformation combined with first-principles total-energy calculations is employed. …”
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Influence of Secondary Phases in Kesterite-Cu2ZnSnS4 Absorber Material Based on the First Principles Calculation by Wujisiguleng Bao, Masaya Ichimura

“…The influence of secondary phases of ZnS and Cu2SnS3 (CTS) in Cu2ZnSnS4 (CZTS) absorber material has been studied by calculating the band offsets at the CTS/CZTS/ZnS multilayer heterojunction interfaces on the basis of the first principles band structure calculation. The ZnS/CZTS heterointerface is of type I and since ZnS has a larger band gap than that of CZTS, the ZnS phase in CZTS is predicted to be resistive barriers for carriers. …”
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First-Principles Calculation and Analysis of the Magnetic and Mechanical Properties of Mo₂C with Vacancy Defects and Substitutional Doping by Xiaoliang Qing, Jing Guo, Xiaoxiao Liu, Qian Zhang, Tammam Kaid, Nathan Outterside, Cong Tang, Li Wang, Qingxiang Yang, Xuejun Ren

“…In this study, the first-principles method is adapted to establish key data for β-Mo₂C with various point defects. …”
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Structural, Electronic, Mechanical and Optical Properties of RhZrZ (Z = As, Sb) Half-Heusler Compounds: First-Principles Calculations by Adem Beriso Bejo, Megersa Wodajo Shura, Mesfin Asfaw Afrassa, Kumneger Tadele, Fekadu Tolessa Marem, Kunsa Haho Habura

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Electronic and optical properties of group V one-dimensional materials with a square columnar structure: A first-principles investigation by Pinbo Huang, Zhiang Liu, Ping Huang, Yi Luo

“…Phonon dispersion calculations reveal their dynamic stability, while first-principles calculations show versatilities in their electronic and optical properties influenced by spin–orbit coupling. …”
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Comparative Accuracies of Models for Drag Prediction During Geomagnetically Disturbed Periods: A First Principles Model Versus Empirical Models by R. L. Walterscheid, M. W. Chen, C.‐C. Chao, S. Gegenheimer, J. Cabrera‐Guzman, J. McVey

“…The goal is to assess the use of a first principles model as a potential tool for forecasting satellite drag during large magnetic storms. …”
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Effect of phosphorus and gallium on oxidation resistance of Sn-0.7Cu brazing metal: First-principle calculation and experimental verification by Lingyue Wang, He Wei, Chen Liu, Shiyu Yang, Zulai Li, Min Zha

“…In this paper, the mechanism of the effect of phosphorus and gallium on the oxidation resistance of Sn-0.7Cu brazing alloy was studied based on the calculation of first principles. The calculation shows that the control principle of the anti-oxidation of phosphorus and gallium is that a passivation film is formed on the surface of the substrate, which prevents the subsequent reaction of oxygen in the air with the substrate. …”
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First-principles calculations for the effect of irradiation-induced point defects on the hydrogen dissolution and diffusion in γ-Al2O3 by Xin-Dong Pan, Xiao-Chun Li, Jing Wang, Rongmei Yu, Chunying Pu, Hai-Shan Zhou, Guang-Nan Luo

“…This study focuses on the influence of irradiation-induced point defects on the dissolution and diffusion of H in γ-Al2O3 using first-principles theory. Our results show that the irradiation-induced point defect exhibit a strong ability to capture dissolved H atoms, leading to higher hydrogen retention. …”
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Thermal Methanol Synthesis from CO2 Using Cu/ZnO Catalysts: Insights from First‐Principles Calculations by Cong Xi, Yixin Nie, Hongjuan Wang, Cunku Dong, Jiuhui Han, Xi‐Wen Du

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Renormalized Phonon Microstructures at High Temperatures from First-Principles Calculations: Methodologies and Applications in Studying Strong Anharmonic Vibrations of Solids by Tian Lan, Zhaoyan Zhu

“…The review aims to introduce some recent developements of computational methodologies that are able to efficiently model the strong phonon anharmonicity based on quantum perturbation theory of many-body interactions and first-principles molecular dynamics simulations. The effective potential energy surface of renormalized phonons and structures of the phonon-phonon interaction channels can be derived from these interdependent methods, which provide both macroscopic and microscopic perspectives in analyzing the strong anharmonic phenomena while the traditional harmonic models fail dramatically. …”
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