Calculation of spin-spin zero-field splitting within periodic boundary conditions: Towards all-electron accuracy

Timur Biktagirov, Wolf Gero Schmidt, and Uwe Gerstmann
Phys. Rev. B 97, 115135 – Published 16 March 2018

Abstract

For high-spin centers, one of the key spectroscopic fingerprints is the zero-field splitting (ZFS) addressable by electron paramagnetic resonance. In this paper, an implementation of the spin-spin contribution to the ZFS tensor within the projector augmented-wave (PAW) formalism is reported. We use a single-determinant approach proposed by M. J. Rayson and P. R. Briddon [Phys. Rev. B 77, 035119 (2008)], and complete it by adding a PAW reconstruction term which has not been taken into account before. We benchmark the PAW approach against a well-established all-electron method for a series of diatomic radicals and defects in diamond and cubic silicon carbide. While for some of the defect centers the PAW reconstruction is found to be almost negligible, in agreement with the common assumption, we show that in general it significantly improves the calculated ZFS towards the all-electron results.

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  • Received 21 December 2017
  • Revised 21 February 2018

DOI:https://doi.org/10.1103/PhysRevB.97.115135

©2018 American Physical Society

Physics Subject Headings (PhySH)

Condensed Matter, Materials & Applied Physics

Authors & Affiliations

Timur Biktagirov, Wolf Gero Schmidt, and Uwe Gerstmann

  • Lehrstuhl für Theoretische Materialphysik, Universität Paderborn, 33098 Paderborn, Germany

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Issue

Vol. 97, Iss. 11 — 15 March 2018

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