Theoretical Study on Electronic, Optical Properties and Hardness of Technetium Phosphides under High Pressure

• Main Authors: Shiquan Feng, Xuerui Cheng, Xinlu Cheng, Jinsheng Yue, Junyu Li
• Format: Article
• Language: English
• Published: MDPI AG 2017-06-01
• Series: Crystals
• Subjects: density functional theory; hardness; electronic property; optical properties
• Online Access: http://www.mdpi.com/2073-4352/7/6/176

In this paper, the structural properties of technetium phosphides Tc3P and TcP4 are investigated by first principles at zero pressure and compared with the experimental values. In addition, the electronic properties of these two crystals in the pressure range of 0–40 GPa are investigated. Further, we discuss the change in the optical properties of technetium phosphides at high pressures. At the end of our study, we focus on the research of the hardness of TcP4 at different pressures by employing a semiempirical method, and the effect of pressure on the hardness is studied. Results show that the hardness of TcP4 increases with the increasing pressure, and the influence mechanism of pressure effect on the hardness of TcP4 is also discussed.