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Chin. Phys. B, 2017, Vol. 26(7): 076103    DOI: 10.1088/1674-1056/26/7/076103
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.

Keywords:  fluorine      structure      insulating feature  
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

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