Crystal structures and decomposing of B-P compounds under pressure

doi:10.1088/1674-1056/28/5/056101

中国物理B ›› 2019, Vol. 28 ›› Issue (5): 56101-056101.doi: 10.1088/1674-1056/28/5/056101

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

Crystal structures and decomposing of B-P compounds under pressure

Die Zhang(张蝶), Xilian Jin(靳锡联), Quan Zhuang(庄全), Ying Li(李颖), Shuhan Yang(杨淑涵), Liying Song(宋丽莹), Bingbing Liu(刘冰冰), Tian Cui(崔田)

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

收稿日期:2018-11-15 修回日期:2019-01-08 出版日期:2019-05-05 发布日期:2019-05-05
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, 11174102, and 11774119), the Program for Changjiang Scholars and Innovative Research Team in University, China (Grant No. IRT_15R23), the National Found for Fostering Talents of Basic Science, China (Grant No. J1103202), the National Key Research and Development Program of China (Grant No. 2016YFB0201204), the Development Program of Science and Technology of Jilin Province, China (Grant No. 20150312002ZG), and the 111 Project, China (Grant No. B12011).

Crystal structures and decomposing of B-P compounds under pressure

Die Zhang(张蝶), Xilian Jin(靳锡联), Quan Zhuang(庄全), Ying Li(李颖), Shuhan Yang(杨淑涵), Liying Song(宋丽莹), Bingbing Liu(刘冰冰), Tian Cui(崔田)

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

Received:2018-11-15 Revised:2019-01-08 Online:2019-05-05 Published:2019-05-05
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, 11174102, and 11774119), the Program for Changjiang Scholars and Innovative Research Team in University, China (Grant No. IRT_15R23), the National Found for Fostering Talents of Basic Science, China (Grant No. J1103202), the National Key Research and Development Program of China (Grant No. 2016YFB0201204), the Development Program of Science and Technology of Jilin Province, China (Grant No. 20150312002ZG), and the 111 Project, China (Grant No. B12011).

摘要/Abstract

摘要： We have systematically studied the structures, electronic properties, and lattice dynamics of B-P compounds at high pressures. BP and B₆P are found to be thermodynamically stable below 100 GPa, and other stoichiometries are decomposable under pressure. The predicted structures of F-43m BP and R-3m B₆P are in good agreement with the experimental results by comparing the powder diffraction file (PDF) standard cards with our simulated x-ray diffractions. The bonding properties of BP and B₆P have also been analyzed by electronic localization functions, charge density difference, and Bader charge analysis. Our results show that BP and B₆P decompose into B and P under high pressure, which is proven to be dominated by the volumes of them. Furthermore, the infrared and Raman spectra of F-43m and R-3m are investigated at selected pressures and will provide useful information for future experimental studies about B-P compounds.

关键词: B-P compounds, high pressure, structure

Abstract: We have systematically studied the structures, electronic properties, and lattice dynamics of B-P compounds at high pressures. BP and B₆P are found to be thermodynamically stable below 100 GPa, and other stoichiometries are decomposable under pressure. The predicted structures of F-43m BP and R-3m B₆P are in good agreement with the experimental results by comparing the powder diffraction file (PDF) standard cards with our simulated x-ray diffractions. The bonding properties of BP and B₆P have also been analyzed by electronic localization functions, charge density difference, and Bader charge analysis. Our results show that BP and B₆P decompose into B and P under high pressure, which is proven to be dominated by the volumes of them. Furthermore, the infrared and Raman spectra of F-43m and R-3m are investigated at selected pressures and will provide useful information for future experimental studies about B-P compounds.

Key words: B-P compounds, high pressure, structure

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.Fn (Inorganic compounds)

张蝶, 靳锡联, 庄全, 李颖, 杨淑涵, 宋丽莹, 刘冰冰, 崔田. Crystal structures and decomposing of B-P compounds under pressure[J]. 中国物理B, 2019, 28(5): 56101-056101.

Die Zhang(张蝶), Xilian Jin(靳锡联), Quan Zhuang(庄全), Ying Li(李颖), Shuhan Yang(杨淑涵), Liying Song(宋丽莹), Bingbing Liu(刘冰冰), Tian Cui(崔田). Crystal structures and decomposing of B-P compounds under pressure[J]. Chin. Phys. B, 2019, 28(5): 56101-056101.

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Crystal structures and decomposing of B-P compounds under pressure

Crystal structures and decomposing of B-P compounds under pressure

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