First-principle study on the electronic structure of stressed CrSi2

• 来源期刊: 中国科学G辑(英文版)
• 年，卷（期）: 2009,（1）
• 页码范围: 76-81
• 页数: 6页
• 语种: 英文
• DOI: 10.1007/s11433-009-0016-2

摘要

The electronic structure of stressed CrSi2 was calculated using the first-principle methods based on plane-wave pseudo-potential theory. The calculated results showed that, under the uniaxial compres-sion, the energy level of CrSi2 shifted toward high energy and its energy gap became wider with the increasing uniaxial stress, while the gap became narrower under the negative uniaxial stress. When the negative uniaxial stress was up to -18.5 Gpa, CrSi2 was converted into a direct-gap semiconductor with the band gap of 0.32 eV.