Regensburg 2019 – wissenschaftliches Programm

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HL: Fachverband Halbleiterphysik

HL 12: HL Poster I

HL 12.51: Poster

Montag, 1. April 2019, 17:30–20:00, Poster E

DFT calculation of zero-field splitting for high-spin defects in solids — •Timur Biktagirov, Wolf Gero Schmidt, and Uwe Gerstmann — Universität Paderborn, Warburger str. 100, 33098 Paderborn, Germany

For high-spin point defects, the zero-field splitting (ZFS, also known as magnetic anisotropy) is one of the key spectroscopic signatures addressable by electron paramagnetic resonance (EPR). Due to the complex nature of the ZFS, its comprehensive interpretation often has to rely on a combination of the experiment and the first-principles theory [1,2]. We report on the recent progress in developing a general and efficient framework for density functional theory (DFT) based calculation of the ZFS in extended periodic systems implemented in the Quantum ESPRESSO software [3].

[1] S. Sinnecker, F. Neese, J. Phys. Chem. A 110, 12267-12275 (2006).

[2] F. Neese, J. Chem. Phys. 127, 164112 (2007).

[3] P. Giannozzi, et al., J. Phys Cond. Matter 29, 465901 (2017).