TY - JOUR
T1 - Linear optical properties of solids within the full-potential linearized augmented planewave method
AU - Ambrosch-Draxl, Claudia
AU - Sofo, Jorge O.
N1 - Funding Information:
We appreciate support from the Austrian Science Fund (FWF), project P16227-PHY, and by the EU research and training network EXCITING, contract number HPRN-CT-2002-00317. The work was supported in part by the Materials Simulation Center, a Penn State MRSEC and MRI facility.
Copyright:
Copyright 2008 Elsevier B.V., All rights reserved.
PY - 2006/7/1
Y1 - 2006/7/1
N2 - 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.
AB - 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.
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U2 - 10.1016/j.cpc.2006.03.005
DO - 10.1016/j.cpc.2006.03.005
M3 - Article
AN - SCOPUS:33745445630
SN - 0010-4655
VL - 175
SP - 1
EP - 14
JO - Computer Physics Communications
JF - Computer Physics Communications
IS - 1
ER -