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• W1996698542 endingPage "1334" @default.
• W1996698542 startingPage "1327" @default.
• W1996698542 abstract "The Zeeman g-tensor parameterizes the interaction of an effective electronic spin with the homogeneous external magnetic field in the electron paramagnetic resonance (EPR) experiment. In this article, we describe a Kohn-Sham DFT (KS DFT)-based implementation of the g-tensor for periodic systems. Our implementation can be used, for example, for the first-principles calculation of a g-tensor of paramagnetic defects in solids. Our approach is based on the method of Van Lenthe et al. in which the spin-orbital coupling is taken into account variationally. The method is implemented in the BAND program, a KS DFT implementation for periodic systems. The Bloch states are expanded in the basis of numerical and Slater-type atomic orbitals (NAOs/STOs). Our implementation does not rely on the frozen core approximation tacitly assumed in the pseudopotential schemes. The implementation is validated by calculating the g-tensor for small molecules as well as for paramagnetic defects in solids. In particular, we consider ozonide and hydrogen cyanide anion radicals in a KCl host crystal lattice." @default.
• W1996698542 created "2016-06-24" @default.
• W1996698542 creator A5005141004 @default.
• W1996698542 creator A5038188328 @default.
• W1996698542 date "2009-01-27" @default.
• W1996698542 modified "2023-10-17" @default.
• W1996698542 title "Implementation of a DFT-Based Method for the Calculation of the Zeeman <i>g</i>-Tensor in Periodic Systems with the Use of Numerical and Slater-Type Atomic Orbitals" @default.
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• W1996698542 doi "https://doi.org/10.1021/jp805466c" @default.
• W1996698542 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/19173640" @default.
• W1996698542 hasPublicationYear "2009" @default.
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