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• W2921368862 abstract "A comprehensive study has been carried out in order to reveal physical properties of antiperovskite compound GeNCa3 in the cubic structure. This study presents extensive properties including mechanical, electronic, vibrational and thermodynamical by means of generalised approximation approach within the density functional theory. The equilibrium lattice constant and bulk modulus of the compound are obtained via energy-volume data. The mechanical stability evaluation is conducted based on Born’s criteria using elastic constants. Subsequently, electronic band structures and partial and total densities of states are computed for antiperovskite GeNCa3. The electronic band structure of the compound reveals a metallic character with highest contribution to the conductivity Ge 4p and Ca 3d states. Moreover, phonon distribution curve is obtained by employing the linear response technique. The results indicate a dynamically stable compound. Finally, thermodynamic properties such as entropy and specific heat value and the results are presented." @default.
• W2921368862 created "2019-03-22" @default.
• W2921368862 creator A5041075338 @default.
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• W2921368862 date "2019-08-01" @default.
• W2921368862 modified "2023-09-23" @default.
• W2921368862 title "A Comprehensive Study on Physical Properties of Antiperovskite GeNCa3" @default.
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• W2921368862 doi "https://doi.org/10.16984/saufenbilder.489467" @default.
• W2921368862 hasPublicationYear "2019" @default.
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