<abstract xmlns="http://www.w3.org/1999/xhtml">The structural, elastic, electronic and thermodynamic properties of BaxSr1−xS 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 BaxSr1−xS alloy was investigated by calculating the excess enthalpy of mixing, ΔHm and the calculated phase diagram showed a broad miscibility gap with a critical temperature.</abstract>

The structural, elastic, electronic and thermodynamic properties of BaxSr1−xS 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 BaxSr1−xS alloy was investigated by calculating the excess enthalpy of mixing, ΔHm and the calculated phase diagram showed a broad miscibility gap with a critical temperature.

Ab-initio study of structural, elastic, electronic and thermodynamic properties of BaxSr1−xS ternary alloys

Laboratoire LPR, Département de Physique, Faculté des Sciences

Laboratoire de Physique et d’électronique (LPE), Faculté des Sciences

Materials Science-Poland

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 3.0 License.

Ab-initio study of structural, elastic, electronic and thermodynamic properties of BaSrS ternary alloys

The structural, elastic, electronic and thermodynamic properties of BaxSr1−xS ternary alloys have been investigated using the full-potential (linearized)...

Ab-initio study of structural, elastic, electronic and thermodynamic properties of Ba_xSr_1−xS ternary alloys

Pubblicato online: 06 gen 2016

Pagine: 879 - 886

Ricevuto: 08 apr 2015

Accettato: 08 set 2015

DOI: https://doi.org/10.1515/msp-2015-0108

Parole chiave
ternary alloys, first principle calculations, elastic constants, thermodynamic properties

© 2015 S. Chelli et al., published by De Gruyter Open

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 3.0 License.

Ab-initio study of structural, elastic, electronic and thermodynamic properties of BaxSr1−xS ternary alloys

Pubblicato online: 06 gen 2016

Pagine: 879 - 886

Ricevuto: 08 apr 2015

Accettato: 08 set 2015

DOI: https://doi.org/10.1515/msp-2015-0108

Parole chiaveternary alloys, first principle calculations, elastic constants, thermodynamic properties

© 2015 S. Chelli et al., published by De Gruyter Open

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 3.0 License.

Ab-initio study of structural, elastic, electronic and thermodynamic properties of Ba_xSr_1−xS ternary alloys

Parole chiave
ternary alloys, first principle calculations, elastic constants, thermodynamic properties