title: Lattice dynamics and chemical bonding in Sb2Te3 from first-principles calculations.
abstract: 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 ∼2 GPa followed by an electronic topological transition at a pressure of ∼4.25 GPa.
authors.affiliation: Institute of Theoretical Physics and Department of Physics, Shanxi University, Taiyuan 030006, China.
authors.forename: Bao-Tian
authors.initials: BT
authors.lastname: Wang
authors.affiliation: Department of Physics and Astronomy, Division of Materials Theory, Uppsala University, P.O. Box 516, SE-75120 Uppsala, Sweden.
authors.forename: Petros
authors.initials: P
authors.lastname: Souvatzis
authors.affiliation: Department of Physics and Astronomy, Division of Materials Theory, Uppsala University, P.O. Box 516, SE-75120 Uppsala, Sweden.
authors.forename: Olle
authors.initials: O
authors.lastname: Eriksson
authors.affiliation: LCP, Institute of Applied Physics and Computational Mathematics, Beijing 100088, China.
authors.forename: Ping
authors.initials: P
authors.lastname: Zhang