| Structural transition of FeSe under high pressure |
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| 作者姓名： | 李炜 陈俊芳 何琴玉 王腾 潘中良 |
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| 作者单位： | Laboratory of Quantum Information Technology,School of Physics and Telecommunication Engineering,South China Normal University School of Computer,South China Normal University |
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| 基金项目： | Project supported by the National Natural Science Foundation of China (Grant No. 61072028), the Key Science and Technology Program of Guangdong Province of China (Grant No. 2010B010800028), the Natural Science Foundation of Guangdong Province of China (Grant No. 10151063101000048). |
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| 摘 要： | The density functional calculations of the energy band structure and density of state for the tetragonal PbO-type phase α-FeSe and hexagonal NiAs-type phase β-FeSe are reported in this paper.The structural phase transition from tetragonal to hexagonal FeSe under high pressure is investigated,it is found that the calculated transition pressure for the α→β phase transformation is 8.5 GPa.Some fluctuations in the transition pressure maybe occurred by different external factors such as temperature and stress condition.There is about 17% volume collapse accompanying the α→β phase transformation.
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| 关 键 词： | FeSe density functional calculations phase transition |
| 收稿时间： | 2010-07-25 |
Structural transition of FeSe under high pressure |
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| Li Wei,Chen Jun-Fang,He Qin-Yu,Wang Teng and Pan Zhong-Liang.Structural transition of FeSe under high pressure[J].Chinese Physics B,2011,20(2):26101-026101. |
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| Authors: | Li Wei Chen Jun-Fang He Qin-Yu Wang Teng and Pan Zhong-Liang |
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| Institution: | Laboratory of Quantum Information Technology, School of Physics and Telecommunication Engineering, South China Normal University, Guangzhou 510006, China;Laboratory of Quantum Information Technology, School of Physics and Telecommunication Engineering, South China Normal University, Guangzhou 510006, China;Laboratory of Quantum Information Technology, School of Physics and Telecommunication Engineering, South China Normal University, Guangzhou 510006, China;School of Computer, South China Normal University, Guangzhou 510631, China;Laboratory of Quantum Information Technology, School of Physics and Telecommunication Engineering, South China Normal University, Guangzhou 510006, China |
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| Abstract: | The density functional calculations of the energy band structure and density of state for the tetragonal PbO-type phase α-FeSe and hexagonal NiAs-type phase β-FeSe are reported in this paper. The structural phase transition from tetragonal to hexagonal FeSe under high pressure is investigated, it is found that the calculated transition pressure for the α → β phase transformation is 8.5 GPa. Some fluctuations in the transition pressure maybe occurred by different external factors such as temperature and stress condition. There is about 17% volume collapse accompanying the α → β phase transformation. |
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| Keywords: | FeSe density functional calculations phase transition |
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