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 µ _B for EuGaO₃ and approximately 7 µ _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 ( ν ), 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, Grüneisen parameter and Debye temperature etc have also been analyzed in the temperature range 0–900 K and pressure range from 0 to 30 GPa. (paper)