Application of the linear muffin-tin-orbital band-structure method to calculate optical properties of solids
- 15 January 1989
- journal article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 39 (3) , 1884-1890
- https://doi.org/10.1103/physrevb.39.1884
Abstract
Optical matrix elements have been derived for crystals by applying the theory of optical transitions within the formalism of the linear muffin-tin-orbital band-structure method and using Racah algebra. A Brillouin-zone integration by the tetrahedron method allows straightforward numerical computation of the optical function (ω) [or σ(ω)]. Other optical functions may be derived by using a Kramers-Kronig analysis.
Keywords
This publication has 10 references indexed in Scilit:
- Calculation of optical properties oftrans-polyacetylene by the linear muffin-tin-orbital methodPhysical Review B, 1989
- Large-amplitude quantum fluctuations and subgap optical absorption intrans-polyacetylenePhysical Review B, 1986
- First Principles Three-Dimensional Band-Structure of Trans-PolyacetyleneMolecular Crystals and Liquid Crystals, 1985
- Dielectric function of polyacetylenePhysical Review B, 1984
- The LMTO MethodPublished by Springer Nature ,1984
- Soliton excitations in polyacetylenePhysical Review B, 1980
- Linear methods in band theoryPhysical Review B, 1975
- The electronic structure of h.c.p. YtterbiumSolid State Communications, 1971
- Existence of an Infinity in the Frequency Distributiong(ν)of Monatomic Body-Centered Cubic CrystalsPhysical Review B, 1967
- Accurate Numerical Method for Calculating Frequency-Distribution Functions in SolidsPhysical Review B, 1966