g-tensor and hyperfine splitting of , ,  defect centers in KCl from DFT calculations

doi:10.1088/0965-0393/17/8/084005

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Modelling and Simulation in Materials Science and Engineering

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Modelling and Simulation in Materials Science and Engineering Volume 17 Number 8 Create an alert RSS this journal

Cristiana Di Valentin and Gianfranco Pacchioni 2009 Modelling Simul. Mater. Sci. Eng. 17 084005 doi:10.1088/0965-0393/17/8/084005

g-tensor and hyperfine splitting of ${\rm Cl}_{2}^{-}$ , ${\rm O}_{2}^{-}$ , ${\rm N}_{2}^{-}$ defect centers in KCl from DFT calculations

Cristiana Di Valentin and Gianfranco Pacchioni¹

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We have studied the electron paramagnetic resonance (EPR) properties of a classical group of paramagnetic centers in solid KCl, the H center (a trapped ${\rm Cl}_{2}^{-}$ species) and the analogous ${\rm O}_{2}^{-}$ and ${\rm N}_{2}^{-}$ centers. The calculations have been performed at the density functional theory level using pure and hybrid exchange-correlation functionals in combination with cluster models embedded in point charges. The attention has been focused on the reproduction of key EPR parameters such as the g- and the A-tensors. The A-tensor is satisfactorily reproduced for all three species. The g-tensor is well described in the case of the H center, while large deviations are found for the ${\rm O}_{2}^{-}$ and ${\rm N}_{2}^{-}$ trapped radicals. The different behavior is rationalized in terms of different symmetries of the singly occupied molecular orbitals, σ in ${\rm Cl}_{2}^{-}$ and π in ${\rm O}_{2}^{-}$ and ${\rm N}_{2}^{-}$ .

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Modelling and Simulation in Materials Science and Engineering

g-tensor and hyperfine splitting of ${\rm Cl}_{2}^{-}$ , ${\rm O}_{2}^{-}$ , ${\rm N}_{2}^{-}$ defect centers in KCl from DFT calculations

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