Structural and electrical properties of Ga-Te systems under high pressure

doi:10.1088/1674-1056/28/5/056104

中国物理B ›› 2019, Vol. 28 ›› Issue (5): 56104-056104.doi: 10.1088/1674-1056/28/5/056104

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

Structural and electrical properties of Ga-Te systems under high pressure

Youchun Wang(王友春), Fubo Tian(田夫波), Da Li(李达), Defang Duan(段德芳), Hui Xie(谢慧), Bingbing Liu(刘冰冰), Qiang Zhou(周强), Tian Cui(崔田)

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

收稿日期:2019-01-16 修回日期:2019-03-21 出版日期:2019-05-05 发布日期:2019-05-05
通讯作者: Fubo Tian, Tian Cui E-mail:tianfb@jlu.edu.cn;cuitian@jlu.edu.cn
基金资助:
Project supported by the National Key R&D Program of China (Grant Nos. 2018YFA0305900 and 2016YFB0201204), the National Natural Science Foundation of China (Grant Nos. 51632002, 51572108, 11574109, 91745203, and 11634004), Program for Changjiang Scholars and Innovative Research Team in University, China (Grant No. IRT_15R23), and National Fund for Fostering Talents of Basic Science, China (Grant No. J1103202). Parts of calculations were performed in the High Performance Computing Center (HPCC) of Jilin University.

Structural and electrical properties of Ga-Te systems under high pressure

Youchun Wang(王友春), Fubo Tian(田夫波), Da Li(李达), Defang Duan(段德芳), Hui Xie(谢慧), Bingbing Liu(刘冰冰), Qiang Zhou(周强), Tian Cui(崔田)

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

Received:2019-01-16 Revised:2019-03-21 Online:2019-05-05 Published:2019-05-05
Contact: Fubo Tian, Tian Cui E-mail:tianfb@jlu.edu.cn;cuitian@jlu.edu.cn
Supported by:
Project supported by the National Key R&D Program of China (Grant Nos. 2018YFA0305900 and 2016YFB0201204), the National Natural Science Foundation of China (Grant Nos. 51632002, 51572108, 11574109, 91745203, and 11634004), Program for Changjiang Scholars and Innovative Research Team in University, China (Grant No. IRT_15R23), and National Fund for Fostering Talents of Basic Science, China (Grant No. J1103202). Parts of calculations were performed in the High Performance Computing Center (HPCC) of Jilin University.

摘要/Abstract

摘要：

First-principles evolutionary calculation was performed to search for all probable stable Ga-Te compounds at extreme pressure. In addition to the well-known structures of P6₃/mmc and Fm-3m GaTe and I4/m Ga₂Te₅, several new structures were uncovered at high pressure, namely, orthorhombic I4/mmm GaTe₂ and monoclinic C2/m GaTe₃, and all the Ga-Te structures stabilize up to a maximum pressure of 80 GPa. The calculation of the electronic energy band indicated that the high-pressure phases of the Ga-Te system are metallic, whereas the low-pressure phases are semiconductors. The electronic localization functions (ELFs) of the Ga-Te system were also calculated to explore the bond characteristics. The results showed that a covalent bond is formed at low pressure, however, this bond disappears at high pressure, and an ionic bond is formed at extreme pressure.

关键词: density functional theory, Ga-Te system, electronic property

Abstract:

Key words: density functional theory, Ga-Te system, electronic property

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

61.50.Ah

64.60.-i (General studies of phase transitions) 71.15.Mb (Density functional theory, local density approximation, gradient and other corrections)

王友春, 田夫波, 李达, 段德芳, 谢慧, 刘冰冰, 周强, 崔田. Structural and electrical properties of Ga-Te systems under high pressure[J]. 中国物理B, 2019, 28(5): 56104-056104.

Youchun Wang(王友春), Fubo Tian(田夫波), Da Li(李达), Defang Duan(段德芳), Hui Xie(谢慧), Bingbing Liu(刘冰冰), Qiang Zhou(周强), Tian Cui(崔田). Structural and electrical properties of Ga-Te systems under high pressure[J]. Chin. Phys. B, 2019, 28(5): 56104-056104.

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Structural and electrical properties of Ga-Te systems under high pressure

Structural and electrical properties of Ga-Te systems under high pressure

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