Phonons of single quintuple Bi2Te3 and Bi2Se3 films and bulk materials

被引：73

作者：

Cheng, Wei ^{[1
]}

Ren, Shang-Fen ^{[2
]}

机构：

[1] Beijing Normal Univ, Coll Nucl Sci & Technol, Beijing 100875, Peoples R China

[2] Illinois State Univ, Dept Phys, Normal, IL 61761 USA

来源：

PHYSICAL REVIEW B | 2011年 / 83卷 / 09期

关键词：

GENERALIZED GRADIENT APPROXIMATION; TOPOLOGICAL-INSULATOR; BISMUTH TELLURIDE; THERMOELECTRIC PROPERTIES; DIRAC CONE; SB2TE3;

D O I：

10.1103/PhysRevB.83.094301

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

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.

引用

页数：8

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