Implementation of a density functional theory-based method for the calculation of the hyperfine A-tensor in periodic systems with the use of numerical and Slater type atomic orbitals: application to paramagnetic defects.

Abstract

The A-tensor parameterizes the "hyperfine" interaction of an "effective" electronic spin with the magnetic field due to the nuclear spin as monitored in an electron paramagnetic resonance (EPR) experiment. In this account, we describe an implementation for the calculation of the A-tensor in systems with translational invariance based on the Kohn-Sham form… (More)
DOI: 10.1021/jp800494m

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@article{Kadantsev2008ImplementationOA, title={Implementation of a density functional theory-based method for the calculation of the hyperfine A-tensor in periodic systems with the use of numerical and Slater type atomic orbitals: application to paramagnetic defects.}, author={Eugene S. Kadantsev and Tom Ziegler}, journal={The journal of physical chemistry. A}, year={2008}, volume={112 19}, pages={4521-6} }