Accurate and Efficient Spin-Spin Zero-Field Splitting Calculations for Extended Periodic Systems

T. Biktagirov, C. Braun, S. Neufeld, U. Gerstmann and W. G. Schmidt ()
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T. Biktagirov: Lehrstuhl Für Theoretische Materialphysik Universität Paderborn
C. Braun: Lehrstuhl Für Theoretische Materialphysik Universität Paderborn
S. Neufeld: Lehrstuhl Für Theoretische Materialphysik Universität Paderborn
U. Gerstmann: Lehrstuhl Für Theoretische Materialphysik Universität Paderborn
W. G. Schmidt: Lehrstuhl Für Theoretische Materialphysik Universität Paderborn

A chapter in High Performance Computing in Science and Engineering ' 18, 2019, pp 131-140 from Springer

Abstract: Abstract Spin-spin zero-field splitting (ZFS) is a sensitive spectroscopic signature accessable by electron paramagnetic resonance. It is the key fingerprint used for the identification of high-spin defect centers in semiconducting host materials and for the characterization of their electronic structure. In recent years, much progress has been made in developing an efficient first-principles methodology for ZFS calculations that help in the interpretation of experimental data. Here we address the negatively charged nitrogen-vacancy center (NV $$^-$$ ) in diamond. It is used as a test system to explore the accuracy and efficiency of spin-spin zero-field splitting calculations on massively parallel computing systems.

Date: 2019
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DOI: 10.1007/978-3-030-13325-2_8

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