Stability, elastic anisotropy, and electronic properties of Ca2C3

• 来源期刊: 中国物理B（英文版）
• 关键词: carbides first-principles calculations elastic properties electronic structure
• 年，卷（期）: 2017,（6）
• 页码范围: 295-300
• 页数: 6页
• 语种: 英文
• DOI: 10.1088/1674-1056/26/6/066201

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.