First principles study on the structural, electronic, and thermophysical properties of BiFeO3

Abstract

Due to their special aspects and simple structure, perovskite structure materials are of enormous curiosity to scientists. Because of their ferroelectric, ferromagnetic, or ferroelastic properties, multiferroic materials could have interrelated electronic, magnetic, or structural order parameters. We represent the structural, electronic, and thermophysical properties in the ground state space group (221) of BiFeO3 according to Density Functional Theory (DFT). A BiFeO3 is investigated using Local Density Approximation (LDA) and Generalised Gradient Approximation (GGA) functional using ultrasoft pseudopotential. The present work calculated the structural, electronic, and thermophysical properties of BiFeO3 Perovskite. It demonstrates that the estimated structural properties of space group (221) BiFeO3 correspond well with existing research. The electronic attributes include band structure, total and projected density of states, electronic charge density, and Fermi surface topology. The thermophysical properties, like specific heat capacity, thermal expansion (α), Gruneisen parameter (γ), isothermal bulk modulus (B0), and Debye temperature (θD), were calculated in the temperature range of 0 K to 1073 K.