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HL: Fachverband Halbleiterphysik

HL 75: Poster IIIB

HL 75.18: Poster

Donnerstag, 19. März 2020, 15:00–17:30, P2/3OG

Development of ab initio equations describing optical properties in solids — •Nicolas Schüler, Tobias Zier, and Martin Garcia — Theoretische Physik, Universität Kassel, Heinrich-Plett-Str. 40, 34132 Kassel, Germany

Optical properties of materials are crucial to describe femtosecond-laser pulse excitations properly, since they determine the absorbed energy by the system. However, in regular density functional theory these properties are not included. In order to extend our density functional theory code CHIVES, we seek to develop an analytical theory that describes optical properties in solids and is compatible to our code. In CHIVES the valence electrons are described by atom-centered Gaussian basis sets, which needs a different description than available theories using plane waves, e.g., implemented in WIEN2k. In order to develop such theory, we start from textbook description using Maxwell`s equations. This path enables us to understand the nature of optical properties and allow us to derive first equations for metals, which then will be extended to semiconductors. Parallel to this path we consider a different approach, which uses the Berry phase to obtain optical properties of systems. Besides the more precise description of femtosecond-laser excitations in general, this important extension of our code will allow us to directly compare our simulations to optical measurements like time-resolved reflectivity measurements.