Total cluster energy calculation of lithium ion conductors by the DV‐Xα method

Abstract

AbstractRecently, several programs for the total cluster energy calculation have been developed in the DV‐Xα method. In this study, we have calculated and compared total cluster energies of several diatomic molecules and model clusters of ionic conductors. The total cluster energies of diatomic molecules are minimum near the equilibrium atomic distance of each molecule though the absolute value of the total cluster energy was slightly different from each other. In the case of the model cluster of the Li3N crystal, which is one of the typical Li ion conductors, we have obtained the energy change as a function of the site during the movement of a Li ion. The energy change with the movement of the Li ion along the conduction path was considerably smaller than along other paths, consistent with the results by the band calculation and experiments. The total cluster energy calculation method was useful enough for the discussion of the cluster energy. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2009