The investigations of structural, elastic, electronic and magnetic properties of ferromagnetic antiperovskite Pr3InO are carried out using the full-potential linearised augmented plane waves (FP-LAPW) method, in the framework of the density functional theory (DFT), within the Wien2k code. The exchange-correlation potential was treated by means of LSDA, GGA-PBE and GGA-PBEsol approximations. The calculated band structure and density of states with the GGA-PBE approximation reveal that Pr3InO alloy is metallic. The total magnetic moment is non-integer confirming the ferromagnetic metallic behaviour of Pr3InO alloy. Elastic parameters, performed within GGA-PBE and LSDA approximations, show that Pr3InO alloy is stable in the cubic structure with brittle nature. It is found that the investigated compound exhibits an anisotropic behaviour. There are no available theoretical or experimental studies devoted to this material. Thus, our results are pure prediction which can serve as reference for furthers works.
展开▼
