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题名: Pressure dependence of exchange interactions in NiO
作者: Zhang, Wei-Bing;  Hu, Yu-Lin;  Han, Ke-Li;  Tang, Bi-Yu
通讯作者: Zhang WB
刊名: PHYSICAL REVIEW B
发表日期: 2006-08-01
DOI: 10.1103/PhysRevB.74.054421
卷: 74, 期:5, 页:054421-1-054421-5
收录类别: SCI
文章类型: Article
部门归属: 11
项目归属: 1101
产权排名: 2;3
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Physics, Condensed Matter
研究领域[WOS]: Physics
英文摘要: We investigate systematically the magnetic exchange interactions and related properties of NiO under high pressure based on first-principles calculations. Accurate magnetic exchange parameters are obtained using GGA+U. The pressure dependence of the superexchange constants are found to be in excellent agreement with experiment. Present results also give a theoretical evidence that the Bloch's law is valid under high pressure in the case of NiO. In addition, the Neel temperature and the rhombohedral distortion under high pressure are evaluated. These results are consistent with experiments and the related mechanisms are also discussed.
关键词[WOS]: AUGMENTED-WAVE METHOD ;  MAGNETIC PROPERTIES ;  LATTICE ;  ENERGY ;  SEMICONDUCTORS ;  SUPEREXCHANGE ;  INSULATORS ;  SCATTERING ;  OXIDE
语种: 英语
原文出处: 查看原文
WOS记录号: WOS:000240238400064
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/97277
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Xiangtan Univ, Dept Phys, Xiangtan 411105, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, Ctr Computat Chem, Dalian 116023, Peoples R China
3.Chinese Acad Sci, Dalian Inst Chem Phys, State Lab Mol React Dynam, Dalian 116023, Peoples R China

Recommended Citation:
Zhang, Wei-Bing,Hu, Yu-Lin,Han, Ke-Li,et al. Pressure dependence of exchange interactions in NiO[J]. PHYSICAL REVIEW B,2006,74(5):054421-1-054421-5.
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