First-principles study of pressure-induced phase transition and electronic property of PbCrO3
文献类型：期刊论文
| 作者 | Wang, BT ; Yin, W ; Li, WD ; Wang, FW |
| 刊名 | JOURNAL OF APPLIED PHYSICS
 |
| 出版日期 | 2012 |
| 卷号 | 111期号:1 |
| 关键词 | PEROVSKITE CACRO3 ANTIFERROMAGNETISM |
| ISSN号 | 0021-8979 |
| 通讯作者 | Wang, FW: Chinese Acad Sci, State Key Lab Magnetism, Beijing Natl Lab Condensed Matter Phys, Inst Phys, Beijing 100080, Peoples R China. |
| 中文摘要 | We have performed a systematic first-principles investigation to calculate the structural, electronic, and magnetic properties of PbCrO3, CrPbO3 as well as their equiproportional combination. The local density approximation (LDA) + U and the generalized gradient approximation + U theoretical formalisms have been used to account for the strong on-site Coulomb repulsion among the localized Cr 3d electrons. By choosing the Hubbard U parameter around 4 eV within LDA + U approach, ferromagnetic, and/or antiferromagnetic ground states can be achieved and our calculated volumes, bulk moduli, and equation of states for PCO-CPO in R3 phase and PCO in Pm (3) over barm or R3c phases are in good agreement with recent experimental Phase I and Phase II [W. Xiao et al., PNAS 107, 14026 (2010)], respectively. Under pressure, phase transitions of R3 PCO-CPO to Pm (3) over barm PCO at 1.5 GPa and R3 PCO-CPO to R3c PCO at -6.7 GPa have been predicted. The abnormally large volume and compressibility of Phase I are due to the content of CrPbO3 in the experimental sample and the transition of PbO6/2 octahedron to CrO6/2 upon compression. Our electronic structure study showed that there will occur an insulator-metal transition upon the phase transitions. Clear hybridization of Cr 3d and O 2p orbitals in wide energy range has been observed. (C) 2012 American Institute of Physics. [doi: 10.1063/1.3673865] |
| 收录类别 | SCI |
| 资助信息 | National Basic Research Program of China (973 Program) [2010CB833102]; National Natural Science Foundation of China [11104170, 10974244, 11074155] |
| 语种 | 英语 |
| 公开日期 | 2013-09-17 |
| 源URL | [http://ir.iphy.ac.cn/handle/311004/38256]  |
| 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 | Wang, BT,Yin, W,Li, WD,et al. First-principles study of pressure-induced phase transition and electronic property of PbCrO3[J]. JOURNAL OF APPLIED PHYSICS,2012,111(1). |
| APA | Wang, BT,Yin, W,Li, WD,&Wang, FW.(2012).First-principles study of pressure-induced phase transition and electronic property of PbCrO3.JOURNAL OF APPLIED PHYSICS,111(1). |
| MLA | Wang, BT,et al."First-principles study of pressure-induced phase transition and electronic property of PbCrO3".JOURNAL OF APPLIED PHYSICS 111.1(2012). |
入库方式： OAI收割
来源：物理研究所
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