Author:
Yu Jianghao,Chen Shanjun,Chen Yan,Hou Jie,Li Song,Shi Zaifa
Funder
Hubei Provincial Department of Education
National Natural Science Foundation of China
Subject
Materials Chemistry,Mechanics of Materials,General Materials Science
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1. A DFT study to explore structural, elastic, mechanical, phonon, electronic and optical properties of halide perovskites AgXF3(X=Be,Ca)$$ {\mathrm{AgXF}}_3\left(\mathrm{X}=\mathrm{Be},\mathrm{Ca}\right) $$ with PBEsol, TB‐mBJ and SCAN functionals;International Journal of Quantum Chemistry;2024-07-17
2. Comparative Study of the Mechanical, Electronic Structure, and Optical Properties of Cubic Lithium‐Based Perovskite LiMgX3 (X = Cl, Br, I) under Pressure Effects: First‐Principles Calculations;physica status solidi (b);2024-07
3. First-Principles Screening of Structural, Electronic and Elastic Properties of Sr-Based Hydrides-Perovskites Sr X H3 (X = Ti, M n and Fe) for Hydrogen Storage Applications;2024 4th International Conference on Innovative Research in Applied Science, Engineering and Technology (IRASET);2024-05-16
4. First-principles study of mechanical, electronic structure, and optical properties for cubic fluoroperovskite XMgF3 (X=Al, Ga, In, Tl) under high pressure*;Materials Science in Semiconductor Processing;2024-05
5. First-principles investigation for the hydrogen storage, mechanical, electronic, optical, dynamic, and thermodynamic properties of XMnH3 (X=Na, K, Rb) perovskites for hydrogen storage applications;Vacuum;2024-04