Abstract
ABSTRACT Based on the first-principle calculations using density functional theory, the structural and electronic properties of the ternary alloys of alkaline-earth oxides and chalcogenides have been studied. Composition dependences of the calculated equilibrium lattice constants, bulk moduli and pressures of B1–B2 phase transitions of these alloys are presented and compared with previous theoretical results. Differences in the pressure dependences of the band gaps for oxides as compared with those for chalcogenides in B1 and B2 structures are discussed.
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