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Journal of Superconductivity and Novel Magnetism

, Volume 31, Issue 10, pp 3201–3208 | Cite as

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

  • Sajad Ahmad Dar
  • Vipul Srivastava
  • Umesh Kumar Sakalle
  • Gitanjali Pagare
Original Paper
First Online:
Received:
Accepted:

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 properties 
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Notes

Compliance with Ethical Standards

Conflict of interests

The authors declare that they have no conflict of interest.

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© Springer Science+Business Media, LLC, part of Springer Nature 2018

Authors and Affiliations

  • Sajad Ahmad Dar
    • 1
  • Vipul Srivastava
    • 2
  • Umesh Kumar Sakalle
    • 3
  • Gitanjali Pagare
    • 4
  1. 1.Department of PhysicsGovt. Motilal Vigyan MahavidyalyaBhopalIndia
  2. 2.Department of PhysicsNRI Institute of Research and TechnologyBhopalIndia
  3. 3.Department of PhysicsS. N. P. G. CollegeKhandwaIndia
  4. 4.Department of PhysicsGovt. S N Girls P G CollegeBhopalIndia

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