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Modeling of Thermoelectric Materials.
The main goal of this direction is to develop physical models, methodologies and numerical methods for calculation of thermoelectric properties (electrical conductivity, thermal conductivity and Seebeck coefficient) for innovative materials with extremely high figure of merit.
The inherent feature of these thermoelectric materials is a hopping mechanism of the conductivity at least near the large lattice temperatures. Meanwhile the microscopical theory of the hopping processes has not rigid foundation yet. The main problem is to determine the nature of localized states and/or the nature of interaction between electrons and holes. It is known from a set of experiments that singlet pairs are formed in a number of these materials. A set of theoretical models and methods has been developed for calculation of the ground state properties, phase transitions, and kinetic coefficients (conductivity and Seebeck coefficient). Vast study of real hopping material electronic structure by means of various approaches has been done to determine the parameters of the originally developed model. Calculation of localized states parameters in disordered material, in particular the mobility edge position that separates extended and localized states, has been done for realistic materials with a large number of atoms in a unit cell. In addition a specific cluster methods have been developed for calculation of thermodynamic properties. Some predictions for future experiment, which should verify the nature of hopping transport in most important hopping conductors, have been done.
The developed knowledge and achieved results are directly applicable to simulation of the hopping conductor properties and optimization material composition for any advanced thermoelectric materials.