Insight into Structural, Electronic, Magnetic, Mechanical, and Thermodynamic Properties of Actinide Perovskite BaPuO3
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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.
Keywords
Electronic properties Magnetic properties Elastic properties Mechanical properties Thermodynamic propertiesNotes
Compliance with Ethical Standards
Conflict of interests
The authors declare that they have no conflict of interest.
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