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Crystals 2017, 7(6), 176; doi:10.3390/cryst7060176

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

1
The High Pressure Research Center of Science and Technology, Zhengzhou University of Light Industry, Zhengzhou 450002, China
2
Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China
3
Luoyang Sunrui Sprcial Equipment CO., LTD, Luoyang 471003, China
*
Author to whom correspondence should be addressed.
Received: 4 April 2017 / Revised: 18 May 2017 / Accepted: 15 June 2017 / Published: 18 June 2017
(This article belongs to the Special Issue Crystal Indentation Hardness)
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Abstract

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. View Full-Text
Keywords: density functional theory; hardness; electronic property; optical properties density functional theory; hardness; electronic property; optical properties
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Feng, S.; Cheng, X.; Cheng, X.; Yue, J.; Li, J. Theoretical Study on Electronic, Optical Properties and Hardness of Technetium Phosphides under High Pressure. Crystals 2017, 7, 176.

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