Structural, electronic, elastic, mechanical, magnetic and thermophysical insights of XCNi3 (X = Sc, Ti, V, Cr, Mn, Fe, Co and Cu) novel anti-perovskites

Abstract

Anti-perovskites have earned tremendous research interest in recent years, because of their copious unconventional physical, chemical and thermophysical properties. They are electronically inverted counterparts of perovskites’ family and have become an emerging class of multifunctional materials, thus provides an enthusiastic and active research area to solid state scientists. Present work is devoted to explore some novel anti-perovskite materials using density functional theory based first-principles approach. The extant study includes the investigation of structural, electronic, elastic, mechanical, magnetic and thermophysical properties of XCNi3 (X = Sc, Ti, V, Cr, Mn, Fe, Co and Cu) anti-perovskites. Structural and mechanical stability of studied compounds have been elaborated by computing formation energy and elastic constants respectively. The electronic properties of energetically and mechanically stable anti-perovskites have been found to be fully spin-polarized. Dependence of thermophysical properties under a broad range of temperature (0–1500 K) and pressure (0–100 GPa) have been discussed. Some of the anti-perovskites demonstrate intriguing properties and can be the potential candidates for magnetic applications e.g., magnetic sensors, spintronics, data storage devices and magnetic therapy.