Abstract
Phonons of single quintuple films of Bi2Te3 and Bi2Se3 and corresponding bulk materials are calculated in detail by MedeA (a trademark of Materials Design) and Vienna ab initio simulation package (VASP). The calculated results with and without spin-orbit couplings are compared, and the important roles that the spin-orbit coupling plays in these materials are discussed. A symmetry breaking caused by the anharmonic potentials around Bi atoms in the single quintuple films is identified and discussed. The observed Raman intensity features in Bi 2Te3 and Bi2Se3 quintuple films are explained. © 2011 American Physical Society.
| Original language | English (US) |
|---|---|
| Journal | Physical Review B |
| Volume | 83 |
| Issue number | 9 |
| DOIs | |
| State | Published - Mar 10 2011 |
| Externally published | Yes |
Bibliographical note
KAUST Repository Item: Exported on 2020-10-01Acknowledged KAUST grant number(s): KUS-l1-001-12
Acknowledgements: The authors acknowledge the support of the subcontract of Dr. Y. Cui's KAUST InvestigatorAward (No. KUS-l1-001-12). They also acknowledge Dr. Y. Cui for suggesting this research topic and Dr. J. Cha and D. S. Kong for helpful discussions. Part of the work was performed when WC was a visitor at LBNL. The authors also acknowledge Professor D. S. Wang at the Institute of Physics (Beijing) for helpul discussions and his help in making the computation arrangement through his grant (NSFC-10634070). Part of the computation described in this research is carried out in the Supercomputing Center of Chinese Academy of Sciences in Beijing.
This publication acknowledges KAUST support, but has no KAUST affiliated authors.