Stability, elastic anisotropy, and electronic properties of Ca2C3

doi:10.1088/1674-1056/26/6/066201

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.

Keywords: carbides first-principles calculations elastic properties electronic structure

Received: 04 January 2017
Revised: 03 March 2017
Accepted manuscript online:

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

Fund: 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).

Corresponding Authors: Qun Wei
E-mail: weiaqun@163.com

Cite this article:

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) Stability, elastic anisotropy, and electronic properties of Ca₂C₃ 2017 Chin. Phys. B 26 066201

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