Adler, C. and Honke, R. and Pavone, P. and Schröder, Ulrich (1998) First-principles investigation of the lattice dynamics of epsilon-GaSe. PHYSICAL REVIEW B, 57 (7). pp. 3726-3728. ISSN 1098-0121, 1550-235X
Full text not available from this repository.Abstract
We have calculated the bulk-phonon dispersion of the layered semiconductor epsilon-GaSe using ab initio methods. In contrast to previous model calculations, our results show good agreement both with the phonon frequencies from neutron-scattering experiments as well as with the phonon-dispersion curves of the GaSe(0001) surface measured with inelastic He-atom scattering. We have also performed the calculation of the elastic constants C-13 and C-33 and the linear combination C-11 + C-12, in good agreement with experimental values. Furthermore, we have evaluated the equilibrium structure and the surface phonon frequencies at the (K) over bar point of the GaSe(0001) surface. We observed no surface relaxations, and only small differences between bulk and surface frequencies, supporting the fact that only weak interactions exist between the layers. [S0163-1829(98)02107-9].
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | AB-INITIO CALCULATION; PHONONS |
| Subjects: | 500 Science > 530 Physics |
| Divisions: | Physics > Institute of Theroretical Physics |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 28 Feb 2023 09:04 |
| Last Modified: | 28 Feb 2023 09:04 |
| URI: | https://pred.uni-regensburg.de/id/eprint/50084 |
Actions (login required)
 |
View Item |
