Linear optical properties of solids within the full-potential linearized augmented planewave method |
| |
| Authors: | Claudia Ambrosch-Draxl Jorge O. Sofo |
| |
| Affiliation: | a Chair of Atomistic Modelling and Design of Materials, University of Leoben, Erzherzog-Johann-Straße 3, A-8700 Leoben, Austria
b Department of Physics and Materials Research Institute, The Pennsylvania State University, 104 Davey Lab. PMB#172, University Park, PA 16802, USA |
| |
| Abstract: | We present a scheme for the calculation of linear optical properties by the all-electron full-potential linearized augmented planewave (LAPW) method. A summary of the theoretical background for the derivation of the dielectric tensor within the random-phase approximation is provided. The momentum matrix elements are evaluated in detail for the LAPW basis, and the interband as well as the intra-band contributions to the dielectric tensor are given. As an example the formalism is applied to Aluminum. The program is available as a module within the WIEN2k code. |
| |
| Keywords: | 71.15.Qe 71.15.Ap 78.20.-e 78.40.-q |
| 本文献已被 ScienceDirect 等数据库收录！ |
|
