Publication details
Predicting Optical Properties from Ab Initio Calculations
| Authors | |
|---|---|
| Year of publication | 2018 |
| Type | Article in Periodical |
| Magazine / Source | OPTICAL CHARACTERIZATION OF THIN SOLID FILMS |
| MU Faculty or unit | |
| Citation | |
| Doi | http://dx.doi.org/10.1007/978-3-319-75325-6_4 |
| Keywords | GENERALIZED-GRADIENT-APPROXIMATION; DENSITY-FUNCTIONAL APPROXIMATIONS; SELF-CONSISTENT GW; ELECTRON-GAS; GREENS-FUNCTION; ANATASE; ENERGY; LADDER; STATE |
| Description | In this chapter a short overview is given of some of the ab initio methods that can be used to predict optical properties of solids in order to gain insights into the underlying principles and to explain experimentally observed phenomena or predict properties of new materials. Density functional theory is presented as the most popular first principles technique for electronic structure calculations along with a brief description of a more sophisticated many body perturbation theory based on the Green's functions formalism. The Bethe-Salpeter equation is introduced as a mean to calculate optical properties including excitonic effects. Those methods are applied to a model system of crystalline silicon as well as more complicated oxide materials. |