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Issue 69, 2018, Issue in Progress
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Allotropes of tellurium from first-principles crystal structure prediction calculations under pressure

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Abstract

We investigated the allotropes of tellurium under hydrostatic pressure based on density functional theory calculations and crystal structure prediction methodology. Our calculated enthalpy-pressure and energy-volume curves unveil the transition sequence from the trigonal semiconducting phase, represented by the space group P3121 in the range of 0–6 GPa, to the body centered cubic structure, space group Im[3 with combining macron]m, stable at 28 GPa. In between, the calculations suggest a monoclinic structure, represented by the space group C2/m and stable at 6 GPa, and the β-Po type structure, space group R[3 with combining macron]m, stable at 10 GPa. The face-centered structure is found at pressure as high as 200 GPa. As the pressure is increased, the transition from the semiconducting phase to metallic phases is observed.

Graphical abstract: Allotropes of tellurium from first-principles crystal structure prediction calculations under pressure

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Article information


Submitted
21 Sep 2018
Accepted
19 Nov 2018
First published
27 Nov 2018

This article is Open Access

RSC Adv., 2018,8, 39650-39656
Article type
Paper

Allotropes of tellurium from first-principles crystal structure prediction calculations under pressure

Y. Liu, S. Hu, R. Caputo, K. Sun, Y. Li, G. Zhao and W. Ren, RSC Adv., 2018, 8, 39650 DOI: 10.1039/C8RA07843B

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. You can use material from this article in other publications without requesting further permissions from the RSC, provided that the correct acknowledgement is given.

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