A Theoretical Study of Structural, Electronic and Elastic Properties of the Antiperovskite SnNCa3

Year 2018, Volume: 22 Issue: 2, 482 - 487, 15.08.2018

Selgin Al , Ahmet İyigör

Abstract

The structural, mechanical, electronic and phonon properties of antiperovskite SnNCa₃ compound in the cubic phase were systematically investigated by means of the density functional theory. The computed lattice constants and bulk modulus are well in accordance with the literature. The mechanical stability of the compound was examined via obtained elastic constants. The results indicated that SnNCa₃ antiperovskite compound is mechanically stable and brittle based on the Pugh`s criteria. The electronic band structure of the compound suggest that the material is metallic; the largest contribution to the conductivity are due to electrons of Sn-5p, N-2p and Ca-3d orbitals. In addition, phonon distribution curves and their corresponding density of states were obtained for the first time using the linear response approach by means of the density functional perturbation theory. The phonon properties investigation exhibited that SnNCa₃ antiperovskite compound is dynamically stable.

Keywords

First-principle, DFT; Electronic structure; Elastic constant; Phonon

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