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

doi:10.1088/1674-1056/ab8da7

中国物理B ›› 2020, Vol. 29 ›› Issue (7): 76201-076201.doi: 10.1088/1674-1056/ab8da7

• CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES • 上一篇下一篇

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

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)

1 School of Electronic and Information Engineering, Xi'an Technological University, Xi'an 710021, China;
2 School of Physical Science and Technology, Key Laboratory of Advanced Technologies of Materials, Ministry of Education, Southwest Jiaotong University, Chengdu 610031, China;
3 State Key Laboratory of Solidification Processing, Northwestern Polytechnical University, Xi'an 710072, China

收稿日期:2020-03-12 修回日期:2020-04-23 出版日期:2020-07-05 发布日期:2020-07-05
通讯作者: Ning-Chao Zhang, Qi-Jun Liu E-mail:ningchaozhang@163.com;qijunliu@home.swjtu.edu.cn
基金资助:
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).

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

Peng Wang(王鹏)¹, Ning-Chao Zhang(张宁超)¹, Cheng-Lu Jiang(蒋城露)², Fu-Sheng Liu(刘福生)², Zheng-Tang Liu(刘正堂)³, Qi-Jun Liu(刘其军)²

1 School of Electronic and Information Engineering, Xi'an Technological University, Xi'an 710021, China;
2 School of Physical Science and Technology, Key Laboratory of Advanced Technologies of Materials, Ministry of Education, Southwest Jiaotong University, Chengdu 610031, China;
3 State Key Laboratory of Solidification Processing, Northwestern Polytechnical University, Xi'an 710072, China

Received:2020-03-12 Revised:2020-04-23 Online:2020-07-05 Published:2020-07-05
Contact: Ning-Chao Zhang, Qi-Jun Liu E-mail:ningchaozhang@163.com;qijunliu@home.swjtu.edu.cn
Supported by:
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).

摘要/Abstract

摘要： 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.

关键词: Zr-Te compounds, first-principles calculations, mechanical properties

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.

Key words: Zr-Te compounds, first-principles calculations, mechanical properties

中图分类号: (Mechanical properties of solids)

62.20.-x

63.20.dk (First-principles theory) 64.70.kd (Metals and alloys)

王鹏, 张宁超, 蒋城露, 刘福生, 刘正堂, 刘其军. Structural, mechanical, and electronic properties of Zr-Te compounds from first-principles calculations[J]. 中国物理B, 2020, 29(7): 76201-076201.

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[J]. Chin. Phys. B, 2020, 29(7): 76201-076201.

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

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

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