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Pressure dependence of exchange interactions in NiO
Zhang, Wei-Bing; Hu, Yu-Lin; Han, Ke-Li; Tang, Bi-Yu; Zhang WB; Zhang WB
刊名PHYSICAL REVIEW B
2006-08-01
DOI10.1103/PhysRevB.74.054421
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
关键词[WOS]AUGMENTED-WAVE METHOD ; MAGNETIC PROPERTIES ; LATTICE ; ENERGY ; SEMICONDUCTORS ; SUPEREXCHANGE ; INSULATORS ; SCATTERING ; OXIDE
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.
语种英语
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WOS记录号WOS:000240238400064
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文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/97277
专题中国科学院大连化学物理研究所
通讯作者Zhang WB; Zhang WB
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
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GB/T 7714
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.
APA Zhang, Wei-Bing,Hu, Yu-Lin,Han, Ke-Li,Tang, Bi-Yu,Zhang WB,&Zhang WB.(2006).Pressure dependence of exchange interactions in NiO.PHYSICAL REVIEW B,74(5),054421-1-054421-5.
MLA Zhang, Wei-Bing,et al."Pressure dependence of exchange interactions in NiO".PHYSICAL REVIEW B 74.5(2006):054421-1-054421-5.
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