Insight into Structural, Electronic, Magnetic, Mechanical, and Thermodynamic Properties of Actinide Perovskite BaPuO3

Abstract

In this paper, we have performed a systematic investigation on structural, magnetic, electronic, mechanical, and thermodynamic properties of BaPuO3 perovskite within density functional theory (DFT) using generalized gradient approximations (GGA), onsite coulomb repulsion (GGA + U), and modified Becke-Johnson (mBJ). The calculated structural parameters were found in good agreement with the experimental results. A large value of magnetic moment equal to integer value of 4 μB was obtained for the compound. The spin-polarized electronic band structure and density of states present 100% of spin polarization at Fermi level, resulting in half-metallic nature for the compound with spin-up states as metallic and spin- down states as a semiconducting. The elastic and mechanical properties have also been predicted. Moreover, we have calculated thermodynamic properties like Debye temperature (𝜃D), specific heat (CV), entropy (S), etc. using quasi-harmonic Debye model.