Analysis of Charge Distributions in Functional Transition-Metal Tellurides

Abstract

AbstractThe design of new materials showing the requested features for catalytic applications and future technologies demands a thorough knowledge of their electronic structures, because the interpretations of the electronic structures provide invaluable information regarding the materials properties. Such analyses of the electronic structures often include determinations of the distributions of charges, as many properties correspond to the transfers of charges. Therefore, an analytical tool was recently established to determine Mulliken and Löwdin charges from the results of quantumchemical computations based on the widely employed plane waves. Herein, the aforementioned population analytical tool is briefly introduced, and its recent applications to a series of functional (transition-metal) tellurides, i.e. SnTe, YTe, Cu7Te4, and Ag5 − xTe3 (− 0.25 ≤ x ≤ 1.44), are reviewed. While the tellurides are discussed with regard to their structural features, their electronic peculiarities, and the feasible fields of applications, the results of the quantumchemical explorations of these tellurides clearly indicate that the population analytical tool is a robust means to reveal the charge distributions in extended systems.