Konu "Ab-initio calculations" için listeleme

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First principle study of structural, electronic, mechanical, dynamic and optical properties of half-Heusler compound LiScSi under pressure

Ciftci, Yasemin O.; Evecen, Meryem (TAYLOR & FRANCIS LTD, 2018)

In this study, several physical properties of LiScSi compound with MgAgAs phase were investigated via the plane-wave pseudo-potential technique in density functional theory (DFT). The calculated total energy-atomic volume ...