Crystal structures and electronic properties of solid fluorine under high pressure

doi:10.1088/1674-1056/26/7/076103

中国物理B ›› 2017, Vol. 26 ›› Issue (7): 76103-076103.doi: 10.1088/1674-1056/26/7/076103

• CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES • 上一篇下一篇

Crystal structures and electronic properties of solid fluorine under high pressure

Qianqian Lv(吕欠欠), Xilian Jin(靳锡联), Tian Cui(崔田), Quan Zhuang(庄全), Ying Li(李颖), Youchun Wang(王友春), Kuo Bao(包括), Xing Meng(孟醒)

State Key Laboratory of Superhard Materials, College of Physics, Jilin University, Changchun 130012, China

收稿日期:2017-02-18 修回日期:2017-04-07 出版日期:2017-07-05 发布日期:2017-07-05
通讯作者: Xilian Jin, Tian Cui E-mail:jinxilian@jlu.edu.cn;cuitian@jlu.edu.cn
基金资助:
Project supported by the National Natural Science Foundation of China (Grant Nos.51632002,51572108,11634004,and 11174102),Program for Changjiang Scholars and Innovative Research Team in University,China (Grant No.IRT_15R23),the National Fund for Fostering Talents of Basic Science,China (Grant No.J1103202),and the Development Program of Science and Technology of Jilin Province,China (Grant No.20150312002ZG).

Crystal structures and electronic properties of solid fluorine under high pressure

Qianqian Lv(吕欠欠), Xilian Jin(靳锡联), Tian Cui(崔田), Quan Zhuang(庄全), Ying Li(李颖), Youchun Wang(王友春), Kuo Bao(包括), Xing Meng(孟醒)

State Key Laboratory of Superhard Materials, College of Physics, Jilin University, Changchun 130012, China

Received:2017-02-18 Revised:2017-04-07 Online:2017-07-05 Published:2017-07-05
Contact: Xilian Jin, Tian Cui E-mail:jinxilian@jlu.edu.cn;cuitian@jlu.edu.cn
Supported by:
Project supported by the National Natural Science Foundation of China (Grant Nos.51632002,51572108,11634004,and 11174102),Program for Changjiang Scholars and Innovative Research Team in University,China (Grant No.IRT_15R23),the National Fund for Fostering Talents of Basic Science,China (Grant No.J1103202),and the Development Program of Science and Technology of Jilin Province,China (Grant No.20150312002ZG).

摘要/Abstract

摘要：

As the previously proposed structures of C2/m and C2/c possess similar enthalpies and x-ray diffraction patterns, the space group of fluorine at ambient pressure is in controversy. We successfully obtain its thermodynamically stable low-pressure phase, which shares the same structure as the earlier known C2/c. Further investigations on phonon spectra reveal the instability of the C2/m structure with imaginary frequency in the Brillouin zone and confirm the dynamically stable property of the C2/c structure at the same time. Compressing fluorine up to 8 GPa, the C2/c phase is found to undergo a phase transition to a new structure with a space group of Cmca. Electronic energy band structures indicate the insulating feature of C2/c and Cmca with no bands across the Fermi level. The infrared (IR) and Raman spectra of C2/c and Cmca at selected pressures are calculated to provide useful information to future experiments.

关键词: fluorine, structure, insulating feature

Abstract:

Key words: fluorine, structure, insulating feature

中图分类号: (Theory of crystal structure, crystal symmetry; calculations and modeling)

61.50.Ah

61.50.Ks (Crystallographic aspects of phase transformations; pressure effects) 61.66.Bi (Elemental solids)

吕欠欠, 靳锡联, 崔田, 庄全, 李颖, 王友春, 包括, 孟醒. Crystal structures and electronic properties of solid fluorine under high pressure[J]. 中国物理B, 2017, 26(7): 76103-076103.

Qianqian Lv(吕欠欠), Xilian Jin(靳锡联), Tian Cui(崔田), Quan Zhuang(庄全), Ying Li(李颖), Youchun Wang(王友春), Kuo Bao(包括), Xing Meng(孟醒). Crystal structures and electronic properties of solid fluorine under high pressure[J]. Chin. Phys. B, 2017, 26(7): 76103-076103.

参考文献 56

[1]	Wigner E and Huntingdon H B 1935 J. Chem. Phys. 3 764
[2]	Zhang H D, Jin X L, Lv Y Z, Zhuang Q, Liu Y X, Lv Q Q, Li Da, Bao K, Liu B B and Cui T 2015 RSC Adv. 5 107637
[3]	Li Y, Jin X L, Cui T, Zhuang Q, Lv Q Q, Wu G, Meng X, Bao K, Liu B B and Zhou Q 2017 RSC Adv. 7 7424
[4]	Monserrat B, Drummond N D, Pickard C J and Needs R J 2014 Phys. Rev. Lett. 112 055504.
[5]	Ma T, Li H, Zheng X, Wang S M, Wang X C, Zhao H Z, Han S B, Liu J, Zhang R F, Zhu P W, Long Y W, Cheng J G, Ma Y M, Zhao Y S, Jin C Q and Yu X H 2017 Adv. Mater. 29 1604003
[6]	Cui X Y, Hu T J, Wang J S, Zhang J K, Li X F, Yang J H and Gao C X 2017 Chin. Phys. B 26 046401
[7]	Xu X Y, Chai C C, Fan Q Y and Yang Y T 2017 Chin. Phys. B 26 046101
[8]	Feng S Q, Wang L L, Jiang X X, Li H N, Cheng X L and Su L 2017 Chin. Phys. B 26 046301
[9]	Guo Z C, Luo F and Cheng Y 2014 Computational Materials Science 84 139
[10]	Matsuoka T and Shimizu K 2009 Nature 458 186
[11]	Ma Y M, Eremets M, Oganov A R, Xie Yu, Trojan I, Medvedev S, Lyakhov A O, Valle M and Prakapenka V 2009 Nature 458 182
[12]	Rousseau B, Xie Y, Ma Y and Bergara A 2011 Eur. Phys. J. B 9 10972
[13]	Jin X L, Chen X J, Cui T, Mao H K, Zhang H D, Zhuang Q, Bao Kuo, Zhou D W, Liu B B, Zhou Q and He Z 2016 Proc. Natl. Acad. Sci. USA 113 2366
[14]	Ashcroft N W 1968 Phys. Rev. Lett. 21 1748
[15]	Kitamura H, Tsuneyuki S, Ogitsu T and Miyake T 2000 Nature 404 259
[16]	Tse J S and Klug D D 1995 Nature 378 595
[17]	Natoli V, Martin R M and Ceperley D 1995 Phys. Rev. Lett. 74 1601
[18]	Narayana C, Luo H, Orloff J and Ruoff A L 1998 Nature 393 46
[19]	Mao H K and Hemley R J 1989 Science 244 1462
[20]	Mao H K and Hemley R J 1994 Rev. Mod. Phys. 66 671
[21]	Martin S and Richard M M 2000 Phys. Rev. Lett. 84 6070
[22]	Loubeyre P, Occelli F and Toullec R L 2002 Nature 416 613
[23]	Nellis W J, Holmes N C, Mitchell A C and van Thiel M 1984 Phys. Rev. Lett. 53 1661
[24]	Reichlin R L, Schiferl D, Martin S, Vanderborgh C and Mills R L 1985 Phys. Rev. Lett. 55 1464
[25]	Fujii Y, Hase K and Ohishi Y 1989 Phys. Rev. Lett. 63 536
[26]	Takemura K, Minomura S and Shimomura O 1980 Phys. Rev. Lett. 45 1881
[27]	Van Bolhuis F, Koster P B and Migchelsen T 1967 Acta Cryst. 23 90
[28]	Duan D F, Liu Y H, Ma Y M, Liu Z M, Cui T, Liu B B and Zou G T 2007 Phys. Rev. B 76 104113
[29]	Jiang H T, Pandey R, Darrigan C and Rerat M 2003 J. Phys.:Condens. Matter 15 709
[30]	Cui X Y, Hu T J, Wang J S, Zhang J K, Li X F, Yang J H and Gao C X 2017 Chin. Phys. Lett. 34 046401
[31]	Haines J, Le'ger J M, Gorelli F, Klug D D, Tse J S and Li Z Q 2001 Phys. Rev. B 64 134110
[32]	Xu L, Wei B, Xia Y, Deng L Z and Yin J P 2017 Chin. Phys. B 26 033702
[33]	Chen B J, Deng Z, Wang X C, Feng S M, Yuan Z, Zhang S J, Liu Q Q and Jin C Q 2016 Chin. Phys. B 25 077503
[34]	Chen B J, Deng Z, Li W M, et al. 2016 Sci. Rep. 6 36578
[35]	Xiong J J, Shen D, Zheng Z G and Wang X Q 2016 Chin. Phys. B 25 096401
[36]	Jordan T H, Streib W E and Lipscomb W N 1964 J. Chem. Phys. 41 760
[37]	Jordan T H, Streib W E, Smith H W and Lipscomb W N 1964 Acta Cryst. 17 777
[38]	Ian H H and Stuart A R 1967 J. Chem. Phys. 46 3881
[39]	Meyer L, Barrett C S and Greer S C 1968 J. Chem. Phys. 49 1902
[40]	Pauling L, Keaveny I and Robinson A B 1970 J. Solid. State. Chem. 2 225
[41]	Niemczyk T M, Getty R R and Leroi G E 1973 J. Chem. Phys. 59 5740
[42]	Gamba Z and Halac E B 1987 J. Chem. Phys. 87 7184
[43]	Kobashi K and Klein M L 1980 Mol. Phys. 41 679
[44]	Kirin D and Etters R D 1986 J. Chem. Phys. 84 3439
[45]	Schiferl D, Kinkead S and Hanson R C 1987 J. Chem. Phys. 87 3016
[46]	Hohenberg P and Kohn W 1964 Phys. Rev. B 136 864
[47]	Kohn W and Sham L J 1965 Phys. Rev. A 140 1133
[48]	A code for crystal structural prediction and analysis is based on evolutional local random computational method, and is developed by our group.
[49]	Kresse G and Hafner J 1994 J. Phys.:Condens. Matter 6 8245
[50]	Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[51]	Clark S J, Segall M D, Pickard C J, Hasnip P J, Probert M I J, Refson K and Payne M C 2005 Zeitschrift für Kristallographie-Crystalline Materials 220 567
[52]	Liu H Y, Wang H and Ma Y M 2012 J. Phys. Chem. C 116 9221
[53]	Takemura K, Fujii Y, Minomura S and Shimomura O 1979 Solid State Commun. 30 137
[54]	Takemura K, Minomura S and Shimomura O 1982 Phys. Rev. B 26 998
[55]	Wu Z J, Zhao E J and Xiang H P 2007 Phys. Rev. B 76 054115
[56]	Shimomura O, Takemura K and Fujii Y 1978 Phys. Rev. B 18 715

Crystal structures and electronic properties of solid fluorine under high pressure

Crystal structures and electronic properties of solid fluorine under high pressure

RichHTML

PDF (PC)

赞

可视化

摘要/Abstract

引用本文

使用本文

参考文献 56

相关文章 15

Metrics

本文评价

推荐阅读 0

[1]	Soheil Oveissi, Aazam Ghassemi, Mehdi Salehi, S.Ali Eftekhari, and Saeed Ziaei-Rad. Analytical determination of non-local parameter value to investigate the axial buckling of nanoshells affected by the passing nanofluids and their velocities considering various modified cylindrical shell theories[J]. 中国物理B, 2023, 32(4): 46201-046201.
[2]	Yuanqi Jiang(蒋元祺), Ping Peng(彭平). Predicting novel atomic structure of the lowest-energy Fe_nP_13-n(n=0-13) clusters: A new parameter for characterizing chemical stability[J]. 中国物理B, 2023, 32(4): 47102-047102.
[3]	Hao Yu(于昊), Ying Xie(谢颖), Jiahui Wei(魏佳辉), Peiqing Zhang(张培晴),Zhiying Cui(崔志英), and Haohai Yu(于浩海). Resonant perfect absorption of molybdenum disulfide beyond the bandgap[J]. 中国物理B, 2023, 32(4): 48101-048101.
[4]	Peng Wang(王鹏). Spin pumping by higher-order dipole-exchange spin-wave modes[J]. 中国物理B, 2023, 32(3): 37601-037601.
[5]	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.
[6]	Simin An(安思敏), Xingyu Gao(高兴誉), Xian Zhang(张弦), Xin Chen(陈欣), Jiawei Xian(咸家伟), Yu Liu(刘瑜), Bo Sun(孙博), Haifeng Liu(刘海风), and Haifeng Song(宋海峰). Coexisting lattice contractions and expansions with decreasing thicknesses of Cu (100) nano-films[J]. 中国物理B, 2023, 32(3): 36804-036804.
[7]	Wenyu Xiang(相文雨), Yaping Wang(王亚萍), Weixiao Ji(纪维霄), Wenjie Hou(侯文杰),Shengshi Li(李胜世), and Peiji Wang(王培吉). Prediction of one-dimensional CrN nanostructure as a promising ferromagnetic half-metal[J]. 中国物理B, 2023, 32(3): 37103-037103.
[8]	Ming Yan(闫明), Zhi-Yuan Xie(谢志远), and Miao Gao(高淼). High-temperature ferromagnetism and strong π-conjugation feature in two-dimensional manganese tetranitride[J]. 中国物理B, 2023, 32(3): 37104-037104.
[9]	Jin-Ping Zhang(张金平), Hao-Nan Deng(邓浩楠), Rong-Rong Zhu(朱镕镕), Ze-Hong Li(李泽宏), and Bo Zhang(张波). High performance carrier stored trench bipolar transistor with dual shielding structure[J]. 中国物理B, 2023, 32(3): 38501-038501.
[10]	Yong Wei(魏勇), Xiaoling Zhao(赵晓玲), Chunlan Liu(刘春兰), Rui Wang(王锐), Tianci Jiang(蒋天赐), Lingling Li(李玲玲), Chen Shi(石晨), Chunbiao Liu(刘纯彪), and Dong Zhu(竺栋). Fiber cladding dual channel surface plasmon resonance sensor based on S-type fiber[J]. 中国物理B, 2023, 32(3): 30702-030702.
[11]	Ling-Ling Li(李玲玲), Yong Wei(魏勇), Chun-Lan Liu(刘春兰), Zhuo Ren(任卓), Ai Zhou(周爱), Zhi-Hai Liu(刘志海), and Yu Zhang(张羽). Dual-channel fiber-optic surface plasmon resonance sensor with cascaded coaxial dual-waveguide D-type structure and microsphere structure[J]. 中国物理B, 2023, 32(2): 20702-020702.
[12]	Zhi-Da Bai(白志达), Zhen-Xiang Zhong(钟振祥), Zong-Chao Yan(严宗朝), and Ting-Yun Shi(史庭云). Fine and hyperfine structures of pionic helium atoms[J]. 中国物理B, 2023, 32(2): 23601-023601.
[13]	Xiaohua Li(李晓华), Baoji Wang(王宝基), and Sanhuang Ke(柯三黄). Blue phosphorene/MoSi₂N₄ van der Waals type-II heterostructure: Highly efficient bifunctional materials for photocatalytics and photovoltaics[J]. 中国物理B, 2023, 32(2): 27104-027104.
[14]	Xin-Li Liu(刘欣丽), Yue-Fei Weng(翁月飞), Ning Mao(毛宁), Pei-Qing Zhang(张培晴), Chang-Gui Lin(林常规), Xiang Shen(沈祥), Shi-Xun Dai(戴世勋), and Bao-An Song(宋宝安). Effect of thickness of antimony selenide film on its photoelectric properties and microstructure[J]. 中国物理B, 2023, 32(2): 27802-027802.
[15]	Mei Qiao(乔梅), Tie-Jun Wang(王铁军), Yong Liu(刘泳), Tao Liu(刘涛), Shan Liu(刘珊), and Shi-Cai Xu(许士才). Surface structure modification of ReSe₂ nanosheets via carbon ion irradiation[J]. 中国物理B, 2023, 32(2): 26101-026101.