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- W2418807570 abstract "Abstract The structural, elastic, electronic and thermodynamic properties of Ba x Sr 1−x S ternary alloys have been investigated using the full-potential (linearized) augmented plane wave method. The ground state properties, such as lattice constant, bulk modulus and elastic constants, are in good agreement with numerous experimental and theoretical data. The dependence of the lattice parameters, bulk modulus and band gap on the composition x was analyzed. Deviation of the lattice constant from Vegard’s law and the bulk modulus from linear concentration dependence (LCD) was observed. The microscopic origins of the gap bowing were explained by using the approach of Zunger et al. The thermodynamic stability of Ba x Sr 1−x S alloy was investigated by calculating the excess enthalpy of mixing, ΔH m and the calculated phase diagram showed a broad miscibility gap with a critical temperature." @default.
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- W2418807570 date "2015-12-01" @default.
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- W2418807570 title "Ab-initio study of structural, elastic, electronic and thermodynamic properties of BaxSr1−xS ternary alloys" @default.
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- W2418807570 doi "https://doi.org/10.1515/msp-2015-0108" @default.
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