Structural transition of FeSe under high pressure

doi:10.1088/1674-1056/20/2/026101

中国物理B ›› 2011, Vol. 20 ›› Issue (2): 26101-026101.doi: 10.1088/1674-1056/20/2/026101

Structural transition of FeSe under high pressure

李炜¹, 陈俊芳¹, 何琴玉¹, 潘中良¹, 王腾²

(1)Laboratory of Quantum Information Technology, School of Physics and Telecommunication Engineering, South China Normal University, Guangzhou 510006, China; (2)School of Computer, South China Normal University, Guangzhou 510631, China

收稿日期:2010-07-25 修回日期:2010-09-25 出版日期:2011-02-15 发布日期:2011-02-15
基金资助:
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).

Structural transition of FeSe under high pressure

Li Wei(李炜)^a)†, Chen Jun-Fang(陈俊芳)^a), He Qin-Yu(何琴玉)^a), Wang Teng(王腾)^b), and Pan Zhong-Liang(潘中良)^a)

^a Laboratory of Quantum Information Technology, School of Physics and Telecommunication Engineering, South China Normal University, Guangzhou 510006, China; ^b School of Computer, South China Normal University, Guangzhou 510631, China

Received:2010-07-25 Revised:2010-09-25 Online:2011-02-15 Published:2011-02-15
Supported by:
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).

摘要/Abstract

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.

关键词: FeSe, density functional calculations, phase transition

Abstract: The density functional calculations of the energy band structure and density of state for the tetragonal PbO-type phase $\alpha$-FeSe and hexagonal NiAs-type phase $\beta$-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 $\alpha$ → $\beta$ 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 $\alpha$ → $\beta$ phase transformation.

Key words: FeSe, density functional calculations, phase transition

中图分类号: (Crystallographic aspects of phase transformations; pressure effects)

61.50.Ks

71.15.Mb (Density functional theory, local density approximation, gradient and other corrections) 81.30.-t (Phase diagrams and microstructures developed by solidification and solid-solid phase transformations)

李炜, 陈俊芳, 何琴玉, 王腾, 潘中良. Structural transition of FeSe under high pressure[J]. 中国物理B, 2011, 20(2): 26101-026101.

Li Wei(李炜), Chen Jun-Fang(陈俊芳), He Qin-Yu(何琴玉), Wang Teng(王腾), and Pan Zhong-Liang(潘中良). Structural transition of FeSe under high pressure[J]. Chin. Phys. B, 2011, 20(2): 26101-026101.

参考文献 24

[1]	Hsu F C, Luo J Y, Yeh K W, Chen T K, Huang T W, Wu P M, Lee Y C, Huang Y L, Chu Y Y, Yan D C and Wu M K 2008 Proc. Natl. Acad. Sci. USA 105 14262
[2]	Lee K W, Pardo V and Pickett W E 2008 Phys. Rev. B 78 174502
[3]	Subedi A, Zhang L J, Singh D J and Du M H 2008 Phys. Rev. B 78 134514
[4]	Wu X J, Zhang Z Z, Zhang J Y, Ju Z G, Li B H, Li B S, Shan C X, Zhao D X, Yao B and Shen D Z 2008 Thin Solid Films 516 6116
[5]	Thanikaikarasan S, Mahalingam T, Sundaram K, Kathalingam A, Kim Y D and Kim T 2009 Vacuum 83 1066
[6]	Yoshida R, Wakita T, Okazaki H, Mizuguchi Y, Tsuda S, Takano Y, Takeya H, Hirata K, Muro T, Okawa M, Ishizaka K, Shin S, Harima H, Hirai M, Muraoka Y and Yokoya T 2009 J. Phys. Soc. Jpn. 78 034708
[7]	Masaki S, Kotegawa1 H, Hara Y, Tou H, Murata K, Mizuguchi Y and Takano Y 2009 J. Phys. Soc. Jpn. 78 063704
[8]	Mizuguchi Y, Tomioka F, Tsuda S, Yamaguchi T and Takano Y 2008 Appl. Phys. Lett. 93 152505
[9]	Pomjakushina E, Conder K, Pomjakushin V, Bendele M and Khasanov R 2009 Phys. Rev. B 80 024517
[10]	Imai T, Ahilan K, Ning F L, McQueen T M and Cava R J 2009 Phys. Rev. Lett. 102 177005
[11]	Takeya H, Kasahara S, Hirata K, Mochiku T, Sato A and Takano Y 2009 Physica C: Superconductivity, in press, corrected proof, available online 27 October 2009
[12]	Khasanov R, Bendele M, Amato A, Conder K, Keller H, Klauss H H, Luetkens H and Pomjakushina E 2010 Phys. Rev. Lett. 104 087004
[13]	Bendele M, Amato A, Conder K, Elender M, Keller H, Klauss H H, Luetkens H, Pomjakushina E, Raselli A and Khasanov R 2010 Phys. Rev. Lett. 104 087003
[14]	Miyake T, Nakamura K, Arita R and Imada M 2010 J. Phys. Soc. Jpn. 79 044705
[15]	Braithwaite D, Salce B, Lapertot G, Bourdarot F, Marin C, Aoki D and Hanfland M 2009 J. Phys.: Condens. Matter 21 232202
[16]	Margadonna S, Takabayashi, Ohishi Y, Mizuguchi Y, Takano Y, Kagayama T, Nakagawa T, Takata M and Prassides K 2009 Phys. Rev. B 80 064506
[17]	Huang T W, Lin C M, Sheu H S, Hung T L, Yeh K W, Hsu P C, Huang Y L, Hsu F C and Wua M K 2009 Physica C: Superconductivity, in press, corrected proof, available online 15 November 2009
[18]	Millican J N, Phelan D, Thomas E L, Leo J B and Carpenter E 2009 Solid State Commun. 149 707
[19]	Medvedev S, McQueen T M, Troyan I, Palasyuk T, Eremets M, Cava R J, Naghavi S, Casper F, Ksenofontov V, Wortmann G and Felser C 2009 Nature Mater. 8 630
[20]	Okamoto H 1991 J. Phase Equilib. 12 383
[21]	Hohenberg P and Kohn W 1964 Phys. Rev. B 136 384
[22]	Shi L B, Li M B, Ren J Y, Wang L J and Xu C Y 2009 Chin. Phys. B 18 726
[23]	Ding Y C, He H L, Pan H, Shen Y B, Xu M and Zhu W J 2007 Acta Phys. Sin. 56 107 (in Chinese)
[24]	Chen K, Ding S F, Fan G H and Zhang Y 2008 Acta Phys. Sin. 57 3933 (in Chinese) endfootnotesize

Structural transition of FeSe under high pressure

Structural transition of FeSe under high pressure

PDF (PC)

赞

可视化

摘要/Abstract

引用本文

使用本文

参考文献 24

相关文章 15

Metrics

本文评价

推荐阅读 0

[1]	Chenjun Zhang(张晨骏), Xiaoke He(何小可), Zhiyu Min(闵志宇), and Baozhong Li(李保忠). Tailoring of thermal expansion and phase transition temperature of ZrW₂O₈ with phosphorus and enhancement of negative thermal expansion of ZrW_1.5P_0.5O_7.75[J]. 中国物理B, 2023, 32(4): 48201-048201.
[2]	Fuzhong Nian(年福忠) and Xia Zhang(张霞). Topological phase transition in network spreading[J]. 中国物理B, 2023, 32(3): 38901-038901.
[3]	Di Zhang(张迪), Yunrui Duan(段云瑞), Peiru Zheng(郑培儒), Yingjie Ma(马英杰), Junping Qian(钱俊平), Zhichao Li(李志超), Jian Huang(黄建), Yanyan Jiang(蒋妍彦), and Hui Li(李辉). Liquid-liquid phase transition in confined liquid titanium[J]. 中国物理B, 2023, 32(2): 26801-026801.
[4]	Tina Raoufi, Jincheng He(何金城), Binbin Wang(王彬彬), Enke Liu(刘恩克), and Young Sun(孙阳). Magnetocaloric properties and Griffiths phase of ferrimagnetic cobaltite CaBaCo₄O₇[J]. 中国物理B, 2023, 32(1): 17504-017504.
[5]	Long Zhou(周龙), Xu-Long Zhang(张旭龙), Yu-Ying Cao(曹玉莹), Fu Zheng(郑富), Hua Gao(高华), Hong-Fei Liu(刘红飞), and Zhi Ma(马治). Prediction of flexoelectricity in BaTiO₃ using molecular dynamics simulations[J]. 中国物理B, 2023, 32(1): 17701-017701.
[6]	Wei Hu(胡伟), Wen-Wei Luo(罗文崴), Mu-Sheng Wu(吴木生), Bo Xu(徐波), and Chu-Ying Ouyang(欧阳楚英). Configurational entropy-induced phase transition in spinel LiMn₂O₄[J]. 中国物理B, 2022, 31(9): 98202-098202.
[7]	Jia-Ming Zhao(赵佳铭) and Zhi-He Wang(王智河). Anisotropic superconducting properties of FeSe_0.5Te_0.5 single crystals[J]. 中国物理B, 2022, 31(9): 97402-097402.
[8]	Xin Guan(关欣), Gang Chen(陈刚), Jing Pan(潘婧), and Zhi-Guo Gui(桂志国). Hard-core Hall tube in superconducting circuits[J]. 中国物理B, 2022, 31(8): 80302-080302.
[9]	Qingrong Shao(邵倾蓉), Jing Meng(孟婧), Xiaoyan Zhu(朱晓艳), Yali Xie(谢亚丽), Wenjuan Cheng(程文娟), Dongmei Jiang(蒋冬梅), Yang Xu(徐杨), Tian Shang(商恬), and Qingfeng Zhan(詹清峰). Exchange-coupling-induced fourfold magnetic anisotropy in CoFeB/FeRh bilayer grown on SrTiO₃(001)[J]. 中国物理B, 2022, 31(8): 87503-087503.
[10]	Yong-Huan Wang(王永欢), Yun Zhang(张云), Yu Liu(刘瑜), Xiao Tan(谈笑), Ce Ma(马策), Yue-Chao Wang(王越超), Qiang Zhang(张强), Deng-Peng Yuan(袁登鹏), Dan Jian(简单), Jian Wu(吴健), Chao Lai(赖超), Xi-Yang Wang(王西洋), Xue-Bing Luo(罗学兵), Qiu-Yun Chen(陈秋云), Wei Feng(冯卫), Qin Liu(刘琴), Qun-Qing Hao(郝群庆), Yi Liu(刘毅), Shi-Yong Tan(谭世勇), Xie-Gang Zhu(朱燮刚), Hai-Feng Song(宋海峰), and Xin-Chun Lai(赖新春). Effect of f-c hybridization on the $\gamma\to \alpha$ phase transition of cerium studied by lanthanum doping[J]. 中国物理B, 2022, 31(8): 87102-087102.
[11]	Jianfei Chen(陈健菲), Chaohua Wu(吴超华), Jingtao Fan(樊景涛), and Gang Chen(陈刚). Characterization of topological phase of superlattices in superconducting circuits[J]. 中国物理B, 2022, 31(8): 88501-088501.
[12]	Wen-Ji Shen(沈文吉), Tian-Xiao Liang(梁天笑), Zhao Liu(刘召), Xin Wang(王鑫), De-Fang Duan(段德芳), Hong-Yu Yu(于洪雨), and Tian Cui(崔田). Structural evolution and molecular dissociation of H₂S under high pressures[J]. 中国物理B, 2022, 31(7): 76102-076102.
[13]	Zhi-Xu Zhang(张志旭), Lu Qi(祁鲁), Wen-Xue Cui(崔文学), Shou Zhang(张寿), and Hong-Fu Wang(王洪福). Topological phase transition in cavity optomechanical system with periodical modulation[J]. 中国物理B, 2022, 31(7): 70301-070301.
[14]	Hengli Xie(谢恒立), Jiaxiang Wang(王家祥), Lingrui Wang(王玲瑞), Yong Yan(闫勇), Juan Guo(郭娟), Qilong Gao(高其龙), Mingju Chao(晁明举), Erjun Liang(梁二军), and Xiao Ren(任霄). Structural evolution and bandgap modulation of layered β-GeSe₂ single crystal under high pressure[J]. 中国物理B, 2022, 31(7): 76101-076101.
[15]	Yan-Wei Dai(代艳伟), Sheng-Hao Li(李生好), and Xi-Hao Chen(陈西浩). Universal order-parameter and quantum phase transition for two-dimensional q-state quantum Potts model[J]. 中国物理B, 2022, 31(7): 70502-070502.