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

doi:10.1007/s10948-016-3812-8

paper

First-principle study on compensated half metallic double perovskite compound $B a_{2} P r V O_{6}$

arXiv:1605.04383 · doi:10.1007/s10948-016-3812-8

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 $^{4 +}$ ( $4 f_{- 2}$ ) and the spin up hybridized state between the partially filled $t_{2 g}$ state of V and the partially filled triple-degeneration state $4 f_{- 1}$ , $4 f_{+ 1}$ , $4 f_{+ 3}$ 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.

26pages

First-principle study on compensated half metallic double perovskite compound Ba2​PrVO6​

Abstract

References in corpus (4)

First-principle study on compensated half metallic double perovskite compound $B a_{2} P r V O_{6}$