Phase transition, elastic and electronic properties of topological insulator Sb2Te3 under pressure: First principle study

doi:10.1088/1674-1056/25/2/026401

中国物理B ›› 2016, Vol. 25 ›› Issue (2): 26401-026401.doi: 10.1088/1674-1056/25/2/026401

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

Phase transition, elastic and electronic properties of topological insulator Sb₂Te₃ under pressure: First principle study

Qing Lu(卢清), Huai-Yong Zhang(张怀勇), Yan Cheng(程艳), Xiang-Rong Chen(陈向荣), Guang-Fu Ji(姬广富)

1. Institute of Atomic and Molecular Physics, College of Physical Science and Technology, Sichuan University, Chengdu 610065, China;
2. Key Laboratory of High Energy Density Physics and Technology of Ministry of Education, College of Physical Science and Technology, Sichuan University, Chengdu 610064, China;
3. National Key Laboratory of Shock Wave and Detonation Physics, Institute of Fluid Physics, Chinese Academy of Engineering Physics, Mianyang 621900, China

收稿日期:2015-06-28 修回日期:2015-10-18 出版日期:2016-02-05 发布日期:2016-02-05
通讯作者: Yan Cheng E-mail:ycheng66@qq.com
基金资助:
Project supported by the National Natural Science Foundation of China (Grant Nos. 11204192 and 11174214) and Jointly supported by the National Natural Science Foundation of China and the China Academy of Engineering Physics (NSAF) (Grant No. U1430117).

Phase transition, elastic and electronic properties of topological insulator Sb₂Te₃ under pressure: First principle study

Qing Lu(卢清)¹, Huai-Yong Zhang(张怀勇)¹, Yan Cheng(程艳)^1,2, Xiang-Rong Chen(陈向荣)¹, Guang-Fu Ji(姬广富)³

1. Institute of Atomic and Molecular Physics, College of Physical Science and Technology, Sichuan University, Chengdu 610065, China;
2. Key Laboratory of High Energy Density Physics and Technology of Ministry of Education, College of Physical Science and Technology, Sichuan University, Chengdu 610064, China;
3. National Key Laboratory of Shock Wave and Detonation Physics, Institute of Fluid Physics, Chinese Academy of Engineering Physics, Mianyang 621900, China

Received:2015-06-28 Revised:2015-10-18 Online:2016-02-05 Published:2016-02-05
Contact: Yan Cheng E-mail:ycheng66@qq.com
Supported by:
Project supported by the National Natural Science Foundation of China (Grant Nos. 11204192 and 11174214) and Jointly supported by the National Natural Science Foundation of China and the China Academy of Engineering Physics (NSAF) (Grant No. U1430117).

摘要/Abstract

摘要： The phase transition, elastic and electronic properties of three phases (phaseI, II, and III) of Sb₂Te₃ are investigated by using the generalized gradient approximation (GGA) with the PBESOL exchange-correlation functional in the framework of density-functional theory. Some basic physical parameters, such as lattice constants, bulk modulus, shear modulus, Young's modulus, Poisson's ratio, acoustic velocity, and Debye temperature Θ are calculated. The obtained lattice parameters under various pressures are consistent with experimental data. Phase transition pressures are 9.4GPa (I→II) and 14.1GPa (II→III), which are in agreement with the experimental results. According to calculated elastic constants, we also discuss the ductile or brittle characters and elastic anisotropies of three phases. PhasesI and III are brittle, while phaseII is ductile. Of the three phases, phaseII has the most serious degree of elastic anisotropy and phaseIII has the slightest one. Finally, we investigate the partial densities of states (PDOSs) of three phases and find that the three phases possess some covalent features.

关键词: Sb₂Te₃, phase transition, elastic properties, electronic properties

Abstract: The phase transition, elastic and electronic properties of three phases (phaseI, II, and III) of Sb₂Te₃ are investigated by using the generalized gradient approximation (GGA) with the PBESOL exchange-correlation functional in the framework of density-functional theory. Some basic physical parameters, such as lattice constants, bulk modulus, shear modulus, Young's modulus, Poisson's ratio, acoustic velocity, and Debye temperature Θ are calculated. The obtained lattice parameters under various pressures are consistent with experimental data. Phase transition pressures are 9.4GPa (I→II) and 14.1GPa (II→III), which are in agreement with the experimental results. According to calculated elastic constants, we also discuss the ductile or brittle characters and elastic anisotropies of three phases. PhasesI and III are brittle, while phaseII is ductile. Of the three phases, phaseII has the most serious degree of elastic anisotropy and phaseIII has the slightest one. Finally, we investigate the partial densities of states (PDOSs) of three phases and find that the three phases possess some covalent features.

Key words: Sb₂Te₃, phase transition, elastic properties, electronic properties

中图分类号: (General studies of phase transitions)

64.60.-i

62.20.D- (Elasticity) 71.20.-b (Electron density of states and band structure of crystalline solids)

卢清, 张怀勇, 程艳, 陈向荣, 姬广富. Phase transition, elastic and electronic properties of topological insulator Sb₂Te₃ under pressure: First principle study[J]. 中国物理B, 2016, 25(2): 26401-026401.

Qing Lu(卢清), Huai-Yong Zhang(张怀勇), Yan Cheng(程艳), Xiang-Rong Chen(陈向荣), Guang-Fu Ji(姬广富). Phase transition, elastic and electronic properties of topological insulator Sb₂Te₃ under pressure: First principle study[J]. Chin. Phys. B, 2016, 25(2): 26401-026401.

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Phase transition, elastic and electronic properties of topological insulator Sb₂Te₃ under pressure: First principle study

Phase transition, elastic and electronic properties of topological insulator Sb₂Te₃ under pressure: First principle study

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