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

Abstract

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.

A Comprehensive Study on Physical Properties of Antiperovskite GeNCa3

“…The Born stability criteria also brings a restriction for the bulk modulus of the compound. The bulk modulus of a cubic structure should take a value between C11 and C12 as follows [37];…”