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arXiv · 1605.04383

First-principle study on compensated half metallic double perovskite compound $Ba_2PrVO_6$

Qiang Gao·Lei Li·Huan-Huan Xie·Jian-Bo Deng·Xian-Ru Hu
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Abstract

The first-principle study on double perovskite compound Ba$_2$PrVO$_6$ has been presented in this paper. By analysing band structures and integrated density of states, it is found that Ba$_2$PrVO$_6$ 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 Ba$_2$PrVO$_6$ 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 Ba$_2$PrVO$_6$ through fixed spin moment calculations, and the results indicate that the compensated half-metallic state is the ground state. The thermodynamic properties of Ba$_2$PrVO$_6$ are also studied by employing the quasi-harmonic Debye model.

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Qiang Gao, Lei Li, Huan-Huan Xie, Jian-Bo Deng, Xian-Ru Hu. 2016-05-14. First-principle study on compensated half metallic double perovskite compound $Ba_2PrVO_6$. https://doi.org/10.1007/s10948-016-3812-8

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