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| Autori principali: | , , , , |
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| Natura: | Preprint |
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2016
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| Accesso online: | https://arxiv.org/abs/1605.04383 |
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| _version_ | 1866913586548310016 |
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| author | Gao, Qiang Li, Lei Xie, Huan-Huan Deng, Jian-Bo Hu, Xian-Ru |
| author_facet | Gao, Qiang Li, Lei Xie, Huan-Huan Deng, Jian-Bo Hu, Xian-Ru |
| contents | 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. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_1605_04383 |
| institution | arXiv |
| publishDate | 2016 |
| record_format | arxiv |
| spellingShingle | First-principle study on compensated half metallic double perovskite compound $Ba_2PrVO_6$ Gao, Qiang Li, Lei Xie, Huan-Huan Deng, Jian-Bo Hu, Xian-Ru Materials Science 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. |
| title | First-principle study on compensated half metallic double perovskite compound $Ba_2PrVO_6$ |
| topic | Materials Science |
| url | https://arxiv.org/abs/1605.04383 |