For a comprehensive understanding of the electronic, structural, optical and thermoelectric properties of K3ClCh (S, Se, Te) chalcohalide antiperovskites, first-principles calculations were employed utilizing WIEN2k, which uses the full-potential linearized augmented plane wave method. LDA, GGA, and mBJ, along with YS-...
R. Gadha, R. D. Eithiraj· Physical Chemistry, Chemical...· 0 citations
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