Lattice dynamics and chemical bonding in Sb{sub 2}Te{sub 3} from first-principles calculations
- Institute of Theoretical Physics and Department of Physics, Shanxi University, Taiyuan 030006 (China)
- Department of Physics and Astronomy, Division of Materials Theory, Uppsala University, P.O. Box 516, SE-75120 Uppsala (Sweden)
- LCP, Institute of Applied Physics and Computational Mathematics, Beijing 100088 (China)
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.
- OSTI ID:
- 22415752
- Journal Information:
- Journal of Chemical Physics, Vol. 142, Issue 17; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- English
Similar Records
Study of the structure and chemical bonding of crystalline Ge{sub 4}Sb{sub 2}Te{sub 7} using first principle calculations
The effects of surface bond relaxation on electronic structure of Sb{sub 2}Te{sub 3} nano-films by first-principles calculation