An investigation of structural, elastic, mechanical, electronic, magnetic and thermoelectric properties of ferromagnetic half metallic EuCrO3

Abstract We report the structural, elastic, mechanical, electronic, magnetic and thermoelectric properties of europium based cubic perovskites, EuCrO3 via precise spin-polarized density functional theory based on full-potential linearized augmented plane wave method as implemented in Wein2k package. The exchange correlation potential value was treated with GGA and GGA + U. The calculated values tolerance factor and formation energy along with optimization process explored the EuCrO3 as ferromagnetic in cubic phase. Where, the high magnetic strength was evaluated in term of lager magnetic moment of 8.48 μB. The mechanical properties like stability, hardness, stiffness, ductility and brittleness were explored on the basis of obtained elastic constants. In addition, Debye and melting temperatures were also computed from elastic parameters. Electronic behavior was exposed from calculations of density of states and band structure which supported EuCrO3 as indirect band gap semiconductor in spin down states and metal in spin up state. Moreover, the thermoelectric properties were provided as reference in term of thermal and electrical conductivity, Seebeck coefficient, power factor and figure of merit. The obtained results confirm the suitability of EuCrO3 for spintronics and related applications.