Abstract
Calculations of the electric field gradients at the niobium site for the LiNbO3 crystal have been carried out within the temperature range 298 to 1505 K using the ab initio cluster approach. The influence of cluster size and basis sets on the niobium quadrupole coupling constant was considered. It was shown that the calculations for the minimal cluster (NbO6)—7 using the TZV basis set for oxygen and the (14s8p7d) basis set augmented with two diffuse p-functions (0.074 and 0.023) for the niobium yield a good agreement with experimental data. Results of the ab initio cluster calculations were compared with those obtained within the framework of the point-multipole model.
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