Ground state electronic configuration of half-Heusler Li-Al-Si compounds: phonon instability and elastic properties

Özışık, H.B.Çolakoğlu, K.Özışık, H.2023-12-052023-12-052010https://hdl.handle.net/20.500.12451/11331In this study we present the results of our calculations on the different atomic arrangement of LiAlSi compounds by performing ab initio total energy calculations within the generalized gradient approximation (GGA) in VASP package. Specifically, the structural, electronic, elastic and phonon dispersion are calculated and compared with the available experimental and other theoretical data.eninfo:eu-repo/semantics/openAccessGround State Electronicconfiguration of half-Heusler Li-Al-SiGround state electronic configuration of half-Heusler Li-Al-Si compounds: phonon instability and elastic propertiesArticle162174