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Structural, elastic, electronic, chemical bonding and optical properties of Cu-based oxides ACuO (A = Li, Na, K and Rb): An ab initio study
(Elsevier, 2014-01)
Ab initio total energy calculations were performed to study in details the structural, elastic, electronic, chemical bonding and optical properties of Cu-based ternary oxides ACuO (A = Li, Na, K and Rb). Optimized atomic ...
Structural, elastic, electronic and optical properties of the newly synthesized monoclinic Zintl phase BaIn₂P₂
(Elsevier, 2014-03)
The present study explores the structural, elastic, electronic and optical properties of the newly synthesized monoclinic Zintl phase BaIn₂P₂ using a pseudopotential plane-wave method in the framework of density functional ...