First-principles calculations of electronic, magnetic, mechanical and thermoelectric properties of tetragonal Mn2PtSn-Ferromagnetic phase: Ab initio calculations

Abstract

We present structural, electronic, magnetic, elastic and transport properties of tetragonal Mn2PtSn (MPS) bulk material in stannite (ST) phase, we will use a FP-LAPW method based on DFT under GGA, TB-mBJ and GGA+U as implemented in the WIEN2k code. From the ferromagnetic state, band structure (spin-down/spin-up channel) calculations reveal an indirect bandgap/zero-bandgap. Mn2PtSn shows inverse tetragonal crystal structures with ferromagnetic spin order at zero temperature. The elastic stability criterion shows that the MPS crystal satisfies the mechanical stability under applied at 0[Formula: see text]GPa. The related mechanical properties such as bulk modulus (B), shear modulus (G), Young’s modulus (E), and Poisson’s ratio ([Formula: see text]) are also studied for polycrystalline of MPS; the calculated B/G value (B/[Formula: see text]) shows that MPS behaves in a ductile manner. Hence, this study of transport properties suggests their potential thermoelectric applications at high temperatures. To our knowledge, the results obtained show that this ternary alloy is advantageous for materials employed in spintronic devices.