Document Type


Publication Date



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 Bi2Te3 and Bi2Se3 quintuple films are explained.


This article is the copyright property of the American Physical Society and may not be used for any commercial or other private purpose without specific written permission of the American Physical Society.