Deinzer, Gernot and Birner, G and Strauch, Dieter (2003) Ab initio calculation of the linewidth of various phonon modes in germanium and silicon. PHYSICAL REVIEW B, 67 (14): 144304. ISSN 1098-0121
Full text not available from this repository.Abstract
The 2n+1 theorem and the density-functional perturbation theory have been used to calculate anharmonic force constants completely ab initio. Explicit expressions for the anharmonic coupling constants are presented, i.e., for the third-order derivatives of the total energy with respect to atomic displacements. Using the harmonic as well as the anharmonic results the phonon linewidth of Ge and Si as a function of temperature has been calculated for various branches and various (in particular, for nonvanishing) wave vectors completely ab initio.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | FUNCTIONAL PERTURBATION-THEORY; MOLECULAR-DYNAMICS; DENSITY; SEMICONDUCTORS; SUSCEPTIBILITY; |
| Subjects: | 500 Science > 530 Physics |
| Divisions: | Physics > Institute of Theroretical Physics > Alumni or Retired Professors > Group Dieter Strauch |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 17 Aug 2021 11:04 |
| Last Modified: | 17 Aug 2021 11:04 |
| URI: | https://pred.uni-regensburg.de/id/eprint/39127 |
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