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First principle study of the CuCrTiS4: Spin-glass state and electronic transport
Magnetothermopower and giant magnetoresistance in spinel-type compound has attracted a lot of attention recently. Ab initio computations of the electronic structure and the Seebeck coefficient of the structure are reported. The mixed nature of magnetism was identified to be caused by the competition between ferromagnetic and anti-ferromagnetic impacts, with the corresponding determined exchanged parameters: meV, meV, meV. Seebeck coefficient and electrical conductivity of the compound in the temperature range of K along with its low temperature thermoelectric capabilities were calculated. The direct 0.4 eV band gap was determined by taking in account strong correlations effect via the Hubbard correction. The calculated Seebeck coefficient is in a good agreement with the available experimental data for a wide carriers concentrations range. This first detailed study of reports that this thiospinel poses a mixed nature of magnetism along with unique thermoelectric properties.