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

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

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.

Keywords: Sb₂Te₃ phase transition elastic properties electronic properties

Received: 28 June 2015
Revised: 18 October 2015
Accepted manuscript online:

PACS:	64.60.-i	(General studies of phase transitions)
	62.20.D-	(Elasticity)
	71.20.-b	(Electron density of states and band structure of crystalline solids)

Fund: 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).

Corresponding Authors: Yan Cheng
E-mail: ycheng66@qq.com

Cite this article:

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 2016 Chin. Phys. B 25 026401

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

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