Study on lattice vibrational properties and Raman spectra of Bi 2Te3 based on density-functional perturbation theory

Song Ke Feng, Shuang Ming Li, Heng Zhi Fu

科研成果: 期刊稿件文章同行评审

6 引用 (Scopus)

摘要

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.

源语言英语
文章编号086301
期刊Chinese Physics B
23
8
DOI
出版状态已出版 - 1 8月 2014

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