Structural, mechanical, and electronic properties of Zr-Te compounds from first-principles calculations

doi:10.1088/1674-1056/ab8da7

Abstract The first-principles calculations based on density functional theory are used to obtain structural, mechanical, and electronic properties of Zr-Te compounds. The optimized structural parameters are consistent with the available experimental data. The calculated mechanical properties and formation energy show that the Zr-Te compounds are all mechanically and thermodynamically stable. The bulk modulus B, shear modulus G, Young's modulus E, Debye temperature Θ_D, and sound velocity v_m are listed, which are positively correlated with the increasing of atomic fraction of Zr. The behaviors of density of states of Zr-Te compounds are obtained. Furthermore, the electronic properties are discussed to clarify the bonding characteristics of compounds. The electronic characteristics demonstrate that the Zr-Te systems with different phases are both covalent and metallic.

Keywords: Zr-Te compounds first-principles calculations mechanical properties

Received: 12 March 2020
Revised: 23 April 2020
Accepted manuscript online:

PACS:	62.20.-x	(Mechanical properties of solids)
	63.20.dk	(First-principles theory)
	64.70.kd	(Metals and alloys)

Fund: Project supported by the National Natural Science Foundation of China (Grant No. 11574254), the Key Research Project of Science and Technology Department of Shaanxi Province, China (Grant Nos. 2018GY-044 and 2017ZDXM-GY-114), the Innovation Talent Promotion Project of Shaanxi Province, China (Grant No. 2019KJXX-034), the Science and Technology Program of Sichuan Province, China (Grant No. 2018JY0161), and the Fund of the State Key Laboratory of Solidification Processing, Northwestern Polytechnical University, China (Grant No. SKLSP201843).

Corresponding Authors: Ning-Chao Zhang, Qi-Jun Liu
E-mail: ningchaozhang@163.com;qijunliu@home.swjtu.edu.cn

Cite this article:

Peng Wang(王鹏), Ning-Chao Zhang(张宁超), Cheng-Lu Jiang(蒋城露), Fu-Sheng Liu(刘福生), Zheng-Tang Liu(刘正堂), Qi-Jun Liu(刘其军) Structural, mechanical, and electronic properties of Zr-Te compounds from first-principles calculations 2020 Chin. Phys. B 29 076201

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Structural, mechanical, and electronic properties of Zr-Te compounds from first-principles calculations

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