Structural, thermodynamic, electronic, and optical properties of NaH from first-principles calculations

Article ID	Journal	Published Year	Pages	File Type
1524219	Materials Chemistry and Physics	2012	10 Pages	PDF

Abstract

âº Thermodynamic properties of NaH, especially for the B2 structure, are investigated. âº Electronic structures of NaH, especially for the B2 structure, are investigated. âº Optical properties of NaH, especially for the B2 structure, are investigated. âº The quasi-harmonic Debye model is applied to take into account the thermal effect.

Keywords

D. Thermodynamic properties D. optical properties D. Band structure C. ab initio calculations

Related Topics

Physical Sciences and Engineering Materials Science Electronic, Optical and Magnetic Materials

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Structural, thermodynamic, electronic, and optical properties of NaH from first-principles calculations

Authors

Xiao-Wei Sun, Ling-Cang Cai, Qi-Feng Chen, Xiang-Rong Chen, Fu-Qian Jing,