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Lattice dynamics and chemical bonding in Sb2Te3 from first-principles calculations
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
2015 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 142, no 17, 174702Article in journal (Refereed) Published
Abstract [en]

Pressure effects on the lattice dynamics and the chemical bonding of the three-dimensional topological insulator, Sb2Te3, 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 similar to 2 GPa followed by an electronic topological transition at a pressure of similar to 4.25 GPa.

Place, publisher, year, edition, pages
2015. Vol. 142, no 17, 174702
National Category
Atom and Molecular Physics and Optics
Identifiers
URN: urn:nbn:se:uu:diva-255075DOI: 10.1063/1.4919683ISI: 000354258200034PubMedID: 25956111OAI: oai:DiVA.org:uu-255075DiVA: diva2:821528
Funder
Swedish Research Council
Available from: 2015-06-15 Created: 2015-06-12 Last updated: 2017-12-04Bibliographically approved

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Wang, BaotianEriksson, Olle

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