Phonons of single quintuple Bi 2 Te 3 and Bi 2 Se 3 films and bulk materials

Wei Cheng, Shang-Fen Ren

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62 Scopus citations


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 languageEnglish (US)
JournalPhysical Review B
Issue number9
StatePublished - Mar 10 2011
Externally publishedYes


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