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Predicting Optical Properties from Ab Initio Calculations

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ONDRAČKA Pavel HOLEC D. ZAJÍČKOVÁ Lenka

Rok publikování 2018
Druh Článek v odborném periodiku
Časopis / Zdroj OPTICAL CHARACTERIZATION OF THIN SOLID FILMS
Fakulta / Pracoviště MU

Středoevropský technologický institut

Citace
Doi http://dx.doi.org/10.1007/978-3-319-75325-6_4
Klíčová slova GENERALIZED-GRADIENT-APPROXIMATION; DENSITY-FUNCTIONAL APPROXIMATIONS; SELF-CONSISTENT GW; ELECTRON-GAS; GREENS-FUNCTION; ANATASE; ENERGY; LADDER; STATE
Popis 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.

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