Structural, electronic, and magnetic properties of double perovskite Pb2CrMO6 (M=Mo, W and Re) from first-principles investigation
文献类型：期刊论文
| 作者 | Gong, S ; Chen, P ; Liu, BG |
| 刊名 | JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS
 |
| 出版日期 | 2014 |
| 卷号 | 349页码:74 |
| 关键词 | First-principle Pb2CrMO6 Half-metallic ferrimagnet Spin-orbit coupling Curie temperature |
| ISSN号 | 0304-8853 |
| 通讯作者 | Liu, BG (reprint author), Chinese Acad Sci, Inst Phys, Beijing Natl Lab Condensed Matter Phys, Beijing 100190, Peoples R China. |
| 中文摘要 | We use first-principles methods to study double perovskite Pb2CrMO6 (M: some 4d and 5d transition metals), and find that a magnetic I4/m structure is lowest in total energy per formula unit for M=Mo, W. and Re. Our electronic structure investigation shows that the three double perovskite compounds are half-metallic ferrimagnets with total magnetic moments of 2 mu(B), 2 mu(B), and 1 mu(B) per formula unit, respectively. With the spin-orbit coupling included, our calculations show the high magnetocrystalline anisotropy (MCA) in Pb2CrReO6. Fortunately, the spin polarization of Pb2CrMO6 at the Fermi level remains 90% similar to 99%. The orbital moments of 3d Cr and 4d Mo are small, but the 5d ions of W anti Re have large unquenched orbital moments, which can be attributed stronger spin-orbit coupling in the 5d orbitals than in 3d/4d ones. In addition, these results are confirmed by using improved exchange-correlation functionals. Furthermore, we calculate the spin exchange constants of the three Pb2CrMO6, and our Monte Carlo simulated Curie temperatures for them are at least 480 K. These materials, when synthesized, should be useful in spintronics. (C) 2013 Elsevier B.V. All rights reserved. |
| 资助信息 | Nature Science Foundation of China [11174359, 10874232]; Chinese Department of Science and Technology [2012CB932302] |
| 语种 | 英语 |
| 公开日期 | 2015-04-14 |
| 源URL | [http://ir.iphy.ac.cn/handle/311004/59208]  |
| 专题 | 物理研究所_物理所公开发表论文_物理所公开发表论文_期刊论文 |
| 推荐引用方式 GB/T 7714 | Gong, S,Chen, P,Liu, BG. Structural, electronic, and magnetic properties of double perovskite Pb2CrMO6 (M=Mo, W and Re) from first-principles investigation[J]. JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS,2014,349:74. |
| APA | Gong, S,Chen, P,&Liu, BG.(2014).Structural, electronic, and magnetic properties of double perovskite Pb2CrMO6 (M=Mo, W and Re) from first-principles investigation.JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS,349,74. |
| MLA | Gong, S,et al."Structural, electronic, and magnetic properties of double perovskite Pb2CrMO6 (M=Mo, W and Re) from first-principles investigation".JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS 349(2014):74. |
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来源：物理研究所
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