Linear optical properties of solids within the full-potential linearized augmented planewave method
By Claudia Ambrosch-Draxl, J. Sofo. Computer Physics Communications, 2004
1,613 citations recorded by the source corpus.
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.
Subfields: Atomic and Molecular Physics, and Optics, Materials Chemistry
View Paper: https://www.semanticscholar.org/paper/42c402e2dd0fe6d1c7c1fbdeaabc445bfdb163bb
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In Atomic and Molecular Physics, and Optics
In Materials Chemistry
Citations in the corpus
- exciting: a full-potential all-electron package implementing density-functional theory and many-body perturbation theory (2014, methodology): “For example, the matrix elements of the polarizability P ij ( q , ω) (equation (86)) are expressed in the product-basis representation as (91) The case of q → 0, where the bare and screened Coulomb potentials are singular, is accurately treated using k · p perturbation theory [8].”
- Electronic, optical and thermoelectric investigations of Zintl phase AE3AlAs3 (AE = Sr, Ba): First-principles calculations (2018, background): “The imaginary part of dielectric function ɛ2(ω)is given [20] by:”