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ZORA DFT Calculation of 11B Electric Field Gradient Tensor for Lithium Borates
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Abstract
ZORA-DFT calculations of 11B EFG (electric field gradient) tensors for lithium borates, LiB3O5 (LBO) and Li2B4O7 (LTB), were performed. The calculated values of 11B quadrupole coupling constant and asymmetry parameter are in good agreement with the experimental values. The sign of the quadrupole coupling constant for the tetrahedral boron site was deduced from the distortion from the ideal tetrahedral symmetry
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