Ab Initio Investigation on Electronic, Magnetic, Mechanical, and Thermodynamic Properties of AMO3 (A = Eu, M = Ga, In) Perovskites.

The structural, electronic, magnetic, elastic, and thermodynamic properties of cubic AMO3 perovskites (A = Eu, M = Ga, In) have been successfully studied within density functional theory using full-potential linearized augmented plane wave (FP-LAPW). The structural study reveals that both the compounds are stable in ferromagnetic states. The GGA + <italic>U</italic> calculated spin-polarized electronic band and density of states present the half-metallic nature of both the compounds. The magnetic moments calculated with different approximations were found to be approximately 6 <italic>μ</italic>B for EuGaO3 and approximately 7 <italic>μ</italic>B for EuInO3. From elastic calculation, the three independent elastic constants (<italic>C</italic>11, <italic>C</italic>12, <italic>C</italic>44) have been acquired to yield the mechanical properties like Young modulus (<italic>Y</italic> ), shear modulus (<italic>G</italic>), Poisson ratio (<italic>ν</italic>), and anisotropic factor (<italic>A</italic>). The calculated values of <italic>B</italic>/<italic>G</italic> show that both the compounds are ductile in nature. The thermodynamic study was also accomplished by exploring the thermodynamic parameters like specific heat, heat capacity, thermal expansion, Grüneisen parameter, Debye temperature, etc. within the temperature range 0 to 900 K and pressure range 0 to 50 GPa. [ABSTRACT FROM AUTHOR]