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

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• 作者：Qiang Gao ; Run-Yu Ma ; Lei Li ; Huan-Huan Xie…
• 关键词：Oxides ; Magnetic materials ; Electronic structure ; Magnetic properties ; Thermodynamic properties
• 刊名：Journal of Superconductivity and Novel Magnetism
• 出版年：2017
• 出版时间：February 2017
• 年：2017
• 卷：30
• 期：2
• 页码：545-554
• 全文大小：
• 刊物类别：Physics and Astronomy
• 刊物主题：Strongly Correlated Systems, Superconductivity; Magnetism, Magnetic Materials; Condensed Matter Physics; Characterization and Evaluation of Materials;
• 出版者：Springer US
• ISSN：1557-1947
• 卷排序：30

文摘

The first-principle study on double perovskite compound Ba₂PrVO₆ has been presented in this paper. By analysing band structures and integrated density of states, it is found that Ba₂PrVO₆ 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 Ba₂PrVO₆ 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 Ba₂PrVO₆ through fixed spin moment calculations, and the results indicate that the compensated half-metallic state is the ground state. The thermodynamic properties of Ba₂PrVO₆ are also studied by employing the quasi-harmonic Debye model.