First principle study of the CuCrTiS[formula omitted]: Spin-glass state and electronic transport

Abstract

Magnetothermopower and giant magnetoresistance in spinel-type compound CuCrTiS4 has attracted a lot of attention recently. Ab initio computations of the electronic structure and the Seebeck coefficient of the CuCrTiS4 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: J1=1.018 meV, J2=−5.59 meV, JL=0.22 meV. Seebeck coefficient and electrical conductivity of the CuCrTiS4 compound in the temperature range of 5−300 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 CuCrTiS4 reports that this thiospinel poses a mixed nature of magnetism along with unique thermoelectric properties.