Study on lattice vibrational properties and Raman spectra of Bi2Te3 based on density-functional perturbation theory

doi:10.1088/1674-1056/23/8/086301

Abstract We present a variational density-functional perturbation theory (DFPT) to investigate the lattice dynamics and vibrational properties of single crystal bismuth telluride material. The phonon dispersion curves and phonon density of states (DOS) of the material were obtained. The phonon dispersions are divided into two fields by a phonon gap. In the lower field, atomic vibrations of both Bi and Te contribute to the DOS. In the higher field, most contributions come from Te atoms. The calculated Born effective charges and dielectric constants reveal a great anisotropy in the crystal. The largest Born effective charge generates a significant dynamic charge transferring along the c axis. By DFPT calculation, the greatest LO-TO splitting takes place in the infrared phonon modes and reaches 1.7 THz in the Brillouin zone center. The Raman spectra and peaks corresponding to respective atomic vibration modes were found to be in good agreement with the experimental data.

Keywords: density-functional perturbation theory Bi₂Te₃ material lattice vibrational properties Raman spectra

Received: 08 August 2013
Revised: 02 April 2014
Accepted manuscript online:

PACS:	63.20.-e	(Phonons in crystal lattices)
	63.20.D-	(Phonon states and bands, normal modes, and phonon dispersion)
	63.20.dk	(First-principles theory)
	78.30.-j	(Infrared and Raman spectra)

Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 50971101 and 51074127) and the Research Fund of the State Key Laboratory of Solidification Processing (NPU) of China (Grant No. SKLSP201010).

Corresponding Authors: Li Shuang-Ming
E-mail: lsm@nwpu.edu.cn

Cite this article:

Feng Song-Ke (冯松科), Li Shuang-Ming (李双明), Fu Heng-Zhi (傅恒志) Study on lattice vibrational properties and Raman spectra of Bi₂Te₃ based on density-functional perturbation theory 2014 Chin. Phys. B 23 086301

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Study on lattice vibrational properties and Raman spectra of Bi2Te3 based on density-functional perturbation theory

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Study on lattice vibrational properties and Raman spectra of Bi₂Te₃ based on density-functional perturbation theory