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Title: Lattice dynamics and chemical bonding in Sb{sub 2}Te{sub 3} from first-principles calculations

Pressure effects on the lattice dynamics and the chemical bonding of the three-dimensional topological insulator, Sb{sub 2}Te{sub 3}, have been studied from a first-principles perspective in its rhombohedral phase. Where it is possible to compare, theory agrees with most of the measured phonon dispersions. We find that the inclusion of relativistic effects, in terms of the spin-orbit interaction, affects the vibrational features to some extend and creates large fluctuations on phonon density of state in high frequency zone. By investigations of structure and electronic structure, we analyze in detail the semiconductor to metal transition at ∼2 GPa followed by an electronic topological transition at a pressure of ∼4.25 GPa.
Authors:
 [1] ;  [2] ; ;  [3] ;  [4]
  1. Institute of Theoretical Physics and Department of Physics, Shanxi University, Taiyuan 030006 (China)
  2. (Sweden)
  3. Department of Physics and Astronomy, Division of Materials Theory, Uppsala University, P.O. Box 516, SE-75120 Uppsala (Sweden)
  4. LCP, Institute of Applied Physics and Computational Mathematics, Beijing 100088 (China)
Publication Date:
OSTI Identifier:
22415752
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 142; Journal Issue: 17; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; ANTIMONY TELLURIDES; CHEMICAL BONDS; COMPARATIVE EVALUATIONS; DENSITY OF STATES; ELECTRONIC STRUCTURE; FLUCTUATIONS; L-S COUPLING; PHONONS; PRESSURE DEPENDENCE; PRESSURE RANGE GIGA PA; RELATIVISTIC RANGE; SEMICONDUCTOR MATERIALS; TRIGONAL LATTICES