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

In: High Performance Computing in Science and Engineering ' 18

Author

Listed:
  • 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)

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.

Suggested Citation

  • T. Biktagirov & C. Braun & S. Neufeld & U. Gerstmann & W. G. Schmidt, 2019. "Accurate and Efficient Spin-Spin Zero-Field Splitting Calculations for Extended Periodic Systems," Springer Books, in: Wolfgang E. Nagel & Dietmar H. Kröner & Michael M. Resch (ed.), High Performance Computing in Science and Engineering ' 18, pages 131-140, Springer.
    • Handle: RePEc:spr:sprchp:978-3-030-13325-2_8
    DOI: 10.1007/978-3-030-13325-2_8
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