DFT investigation on electronic, magnetic, mechanical and thermodynamic properties under pressure of some EuMO3 (M = Ga, In) perovskites

The structural, electronic, magnetic and elastic properties of cubic EuMO3 (M = Ga, In) perovskites has been successfully predicted within well accepted density functional theory using full potential linearized augmented plane wave (FP-LAPW). The structural study reveals ferromagnetic stability for both the compounds. The Hubbard correlation (GGA+U) calculated spin polarized electronic band and density of states presents half-metallic nature for both the compounds. The magnetic moments calculated with different approximations were found to be approximately 6 mu(B) for EuGaO3 and approximately 7 mu(B) for EuInO3. The three independent elastic constants (C-11, C-12, C-44) have been used for the prediction of mechanical properties like Young modulus (Y), Shear modulus (G), Poisson ratio (nu), Anisotropic factor (A) under pressure. The B/G ratio presents the ductile nature for both compounds. The thermodynamic parameters like specific heat capacity, thermal expansion, Gruneisen parameter and Debye temperature etc have also been analyzed in the temperature range 0-900 K and pressure range from 0 to 30 GPa.