Jump to main content
Jump to site search
Access to RSC content Close the message box

Continue to access RSC content when you are not at your institution. Follow our step-by-step guide.


Issue 69, 2018, Issue in Progress
Previous Article Next Article

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

Author affiliations

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

Back to tab navigation

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. Material from this article can be used in other publications provided that the correct acknowledgement is given with the reproduced material.

Reproduced material should be attributed as follows:

  • For reproduction of material from NJC:
    [Original citation] - Published by The Royal Society of Chemistry (RSC) on behalf of the Centre National de la Recherche Scientifique (CNRS) and the RSC.
  • For reproduction of material from PCCP:
    [Original citation] - Published by the PCCP Owner Societies.
  • For reproduction of material from PPS:
    [Original citation] - Published by The Royal Society of Chemistry (RSC) on behalf of the European Society for Photobiology, the European Photochemistry Association, and RSC.
  • For reproduction of material from all other RSC journals:
    [Original citation] - Published by The Royal Society of Chemistry.

Information about reproducing material from RSC articles with different licences is available on our Permission Requests page.


Social activity

Search articles by author

Spotlight

Advertisements