On The Yet Not Explored Physical Properties Of The Ternary Polar Intermetalic Compounds Na2cup And Na2cuas A Prediction Study By Dft
Résumé: This study is almed to report on the hitherto unexplored physical propertles of the ternary polar intermetallic compounds (Na2CuAs, Na2CuP). Particular attention i paid to investigate their structural, elastic, electronic and optical properties. We make use of the GGA-PBE approximation as implemented in the CASTEP code. Based on the plan waves and pseudopotenial approaches of DFT, the obtained results agree well with the available experimental data. This study showed that Na,CuAs and Na,CuP were brittle in nature and anisotropic. The predicted electronic properties show that these materials are narrow-gap semiconductors with an indirect band-gap for both materials. Mulliken charges analysis and band populations for both systems give evidence for appreciable covalent interactions between the Cu and P atoms, and between cooper atoms along the rigzag chains and a purely ionic character for the Cu-As bond. A set of frequency dependent optical parameters were calculated including the complex dielectric function, the refractive index and the absorption coefficient. The obtaincd results show that both compounds are active in the extreme UV region.
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