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HL: Fachverband Halbleiterphysik

HL 13: Poster Session I

HL 13.72: Poster

Montag, 12. März 2018, 17:30–19:30, Poster B

Calculation of zero-field splitting for defects in semiconductors: reaching all-electron accuracy with pseudopotentials — •Timur Biktagirov, Wolf Gero Schmidt, and Uwe Gerstmann — Universität Paderborn, 33098 Paderborn, Germany

Spin centres in semiconducting materials are promising candidates for quantum information processing, photonics and sensing at ambient conditions. For successful quantum applications, a spin centre has to be addressed on a single-defect level. For high-spin (S > 1/2) centres, one of the key spectroscopic fingerprints is the zero-field splitting (ZFS) parameter addressable by electron paramagnetic resonance (EPR), which describes the interactions between the unpaired electrons. Here, we report on DFT based calculations of the spin-spin contribution to ZFS tensor being implemented in the GIPAW module of Quantum ESPRESSO package [1]. We use a single-determinant approach proposed by Rayson and Briddon [2,3], and extend it by adding a projector augmented wave (PAW) [4] reconstruction which has not been implemented before. We benchmark our approach against well-established all-electron method for a series of diatomic radicals, and defects in diamond and silicon carbide.

1. P. Giannozzi et al., J. Phys.: Cond. Matter 21, 395502 (2009).

2. M. J. Rayson, P. R. Briddon, Phys. Rev. B 77, 035119 (2008).

3. Z. Bodrog, A. Gali, J. Phys.: Cond. Matter 26, 015305 (2013).

4. P. E. Blöchl, Phys. Rev. B 50, 17953 (1994).