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First-Principle Study on Compensated Half Metallic Double Perovskite Compound B a 2 P r V O 6

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Abstract

The first-principle study on double perovskite compound B a 2 P r V O 6 has been presented in this paper. By analysing band structures and integrated density of states, it is found that B a 2 P r V O 6 is ferromagnetic metallic within LSDA and compensated half metallic whithin LSDA + U. According to the total and partial density of states, the anti-ferromagnetism of B a 2 P r V O 6 is originated from the spin down state Pr 4+ (4f −2) and the spin up hybridized state between the partially filled t 2g state of V and the partially filled triple-degeneration state 4f −1, 4f +1, 4f +3 of Pr. We have investigated the magnetic evaluation of B a 2 P r V O 6 through fixed spin moment calculations, and the results indicate that the compensated half-metallic state is the ground state. The thermodynamic properties of B a 2 P r V O 6 are also studied by employing the quasi-harmonic Debye model.

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Authors and Affiliations

  1. School of Physical Science and Technology, Lanzhou University, Lanzhou, China

    Qiang Gao, Run-Yu Ma, Lei Li, Huan-Huan Xie, Jian-Bo Deng & Xian-Ru Hu

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Gao, Q., Ma, RY., Li, L. et al. First-Principle Study on Compensated Half Metallic Double Perovskite Compound B a 2 P r V O 6 . J Supercond Nov Magn 30, 545–554 (2017). https://doi.org/10.1007/s10948-016-3812-8

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