CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES |
Prev
Next
|
|
|
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 |
|
|
Abstract 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.
|
Received: 18 February 2017
Revised: 07 April 2017
Accepted manuscript online:
|
PACS:
|
61.50.Ah
|
(Theory of crystal structure, crystal symmetry; calculations and modeling)
|
|
61.50.Ks
|
(Crystallographic aspects of phase transformations; pressure effects)
|
|
61.66.Bi
|
(Elemental solids)
|
|
Fund: 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). |
Corresponding Authors:
Xilian Jin, Tian Cui
E-mail: jinxilian@jlu.edu.cn;cuitian@jlu.edu.cn
|
Cite this article:
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 2017 Chin. Phys. B 26 076103
|
[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
|
No Suggested Reading articles found! |
|
|
Viewed |
|
|
|
Full text
|
|
|
|
|
Abstract
|
|
|
|
|
Cited |
|
|
|
|
Altmetric
|
blogs
Facebook pages
Wikipedia page
Google+ users
|
Online attention
Altmetric calculates a score based on the online attention an article receives. Each coloured thread in the circle represents a different type of online attention. The number in the centre is the Altmetric score. Social media and mainstream news media are the main sources that calculate the score. Reference managers such as Mendeley are also tracked but do not contribute to the score. Older articles often score higher because they have had more time to get noticed. To account for this, Altmetric has included the context data for other articles of a similar age.
View more on Altmetrics
|
|
|