First Principle Investigations on Electronic, Magnetic, Thermodynamic, and Transport Properties of TlGdX2 (X = S, Se, Te)
R. Gautam, A. Kumar and R.P. Singh
Department of Physics, S.S.V. College, Hapur, C.C.S. University, Meerut U.P., India
Received: February 26, 2017; In final form: June 17, 2017
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In the present research paper, we investigated spin polarized electronic, magnetic, thermodynamic, and transport properties of thallium gadolinium dichalcogenides TlGdX2 (X = S, Se, Te) using density functional theory. Electronic structure reveals that all the three compounds are wide band gap semiconductors which are beneficial for good thermoelectric performance. Calculated magnetic moment of TlGdX2 is found to be in good agreement with available experimental values and mainly dominant by Gd3+ ions. Semiclassical Boltzmann transport theory has been used to calculate the Seebeck coefficient and electrical conductivity for the proposed dichalcogenides. Calculated values of the Seebeck coefficient and electrical conductivity are found to be consistent with available experimental values in literature. Thermodynamic properties of TlGdX2 have also been estimated for the first time and explained on the basic facts.

DOI: 10.12693/APhysPolA.132.1371
topics: semiconductors, electronic structure, magnetic properties and thermodynamic properties