First-principles study of structural, elastic, electronic, thermodynamic and optical properties of Sc3SnX (X = B, C)
Sign Up to like & getrecommendations! Published in 2017 at "Computational Condensed Matter"
DOI: 10.1016/j.cocom.2017.09.001
Abstract: Abstract We have calculated the structural, elastic, electronic, thermodynamic and optical properties of Sc3SnX (X = B, C) using first-principles density functional theory (DFT). The optimized structural parameters are found to be in good agreement with the… read more here.
Keywords: structural elastic; thermodynamic optical; optical properties; elastic electronic ... See more keywords
First-principles study of structural, electronic, elastic, thermodynamic and optical properties of topological superconductor LuPtBi
Sign Up to like & getrecommendations! Published in 2019 at "Computational Condensed Matter"
DOI: 10.1016/j.cocom.2019.e00402
Abstract: Abstract The structural, electronic, elastic, mechanical, thermodynamic and optical properties of LuPtBi half-Heusler compound have been demonstrated thoroughly in this study for the first time using DFT-based calculations implemented in the CASTEP code. The optimized… read more here.
Keywords: electronic elastic; first principles; structural electronic; thermodynamic optical ... See more keywords