中国物理B ›› 2017, Vol. 26 ›› Issue (6): 66201-066201.doi: 10.1088/1674-1056/26/6/066201

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

Stability, elastic anisotropy, and electronic properties of Ca2C3

Quan Zhang(张权), Qun Wei(魏群), Hai-Yan Yan(闫海燕), Xuan-Min Zhu(朱轩民), Jun-Qin Zhang(张军琴), Xiao-Fei Jia(贾晓菲), Rong-Hui Yao(姚荣辉)   

  1. 1 School of Microelectronics, Xidian University, Xi'an 710071, China;
    2 School of Physics and Optoelectronic Engineering, Xidian University, Xi'an 710071, China;
    3 College of Chemistry and Chemical Engineering, Baoji University of Arts and Sciences, Baoji 721013, China;
    4 Department of Electronic and Information Engineering, Ankang University, Ankang 725000, China
  • 收稿日期:2017-01-04 修回日期:2017-03-03 出版日期:2017-06-05 发布日期:2017-06-05
  • 通讯作者: Qun Wei E-mail:weiaqun@163.com
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant Nos. 11204007 and 61474089), the Natural Science Basic Research Plan in Shaanxi Province, China (Grant Nos. 2016JM1026 and 2016JM1016), and the Natural Science Foundation from Education Committee of Shaanxi Province, China (Grant Nos. 16JK1049 and 16JK1016).

Stability, elastic anisotropy, and electronic properties of Ca2C3

Quan Zhang(张权)1, Qun Wei(魏群)2, Hai-Yan Yan(闫海燕)3, Xuan-Min Zhu(朱轩民)2, Jun-Qin Zhang(张军琴)1, Xiao-Fei Jia(贾晓菲)4, Rong-Hui Yao(姚荣辉)2   

  1. 1 School of Microelectronics, Xidian University, Xi'an 710071, China;
    2 School of Physics and Optoelectronic Engineering, Xidian University, Xi'an 710071, China;
    3 College of Chemistry and Chemical Engineering, Baoji University of Arts and Sciences, Baoji 721013, China;
    4 Department of Electronic and Information Engineering, Ankang University, Ankang 725000, China
  • Received:2017-01-04 Revised:2017-03-03 Online:2017-06-05 Published:2017-06-05
  • Contact: Qun Wei E-mail:weiaqun@163.com
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant Nos. 11204007 and 61474089), the Natural Science Basic Research Plan in Shaanxi Province, China (Grant Nos. 2016JM1026 and 2016JM1016), and the Natural Science Foundation from Education Committee of Shaanxi Province, China (Grant Nos. 16JK1049 and 16JK1016).

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摘要： The systematic investigations of the mechanical, elastic, and electronic properties, and stability of the newly synthesized monoclinic C2/m-Ca2C3 are performed, based on the first-principles calculations. Ca2C3 is found to be mechanically and dynamically stable only from 0 GPa to 24 GPa. The elastic anisotropy studies show that Ca2C3 exhibits the elastic anisotropy increasing with the augment of pressure. Furthermore, using the HSE06 hybrid functional, the electronic properties of Ca2C3 under pressure are calculated. The structure can be regarded as a quasi-direct band gap semiconductor, and the pressure-induced direct-indirect band gap transition is studied in detail.

关键词: carbides, first-principles calculations, elastic properties, electronic structure

Abstract: The systematic investigations of the mechanical, elastic, and electronic properties, and stability of the newly synthesized monoclinic C2/m-Ca2C3 are performed, based on the first-principles calculations. Ca2C3 is found to be mechanically and dynamically stable only from 0 GPa to 24 GPa. The elastic anisotropy studies show that Ca2C3 exhibits the elastic anisotropy increasing with the augment of pressure. Furthermore, using the HSE06 hybrid functional, the electronic properties of Ca2C3 under pressure are calculated. The structure can be regarded as a quasi-direct band gap semiconductor, and the pressure-induced direct-indirect band gap transition is studied in detail.

Key words: carbides, first-principles calculations, elastic properties, electronic structure

中图分类号:  (Elastic moduli)

  • 62.20.de
62.20.dq (Other elastic constants) 71.20.-b (Electron density of states and band structure of crystalline solids)