Abstract
The investigation of structural and elastic properties of cubic Mn3InN antiperovskite in comparison with other representatives of Mn3XN family (X = Ga, Cu, Zn, Ge, Sn, Sb) based on the results of ab initio modeling of electronic structure has been undertaken. It was found that Mn3InN compound is characterized with a peculiarity, – unlike other members of series, it shows the anomalous behavior of compressibility with external pressure and negative value of bulk modulus derivative. The qualitative explanation of unusual elastic properties of Mn3InN based both on the features of chemical bonding in Mn3XN antiperovskites and on the elementary conceptions of pair inter-atomic interactions in crystals has been proposed.
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