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First Principle Investigations on Electronic, Magnetic, Thermodynamic, and Transport Properties of TlGdX₂ (X = S, Se, Te)

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Gautam R., Kumar A., Singh R.

Acta Physica Polonica A

2017

vol. 132

issue 4

1371-1378

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.

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1 Acta Physica Polonica A

1 2017

1 Gautam R.

1 Kumar A.

1 Singh R.

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First Principle Investigations on Electronic, Magnetic, Thermodynamic, and Transport Properties of TlGdX₂ (X = S, Se, Te)