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

• Authors: R. Gautam , A. Kumar , R. Singh
• Languages of publication: EN

Abstracts

EN

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.

Keywords

EN

semiconductors; electronic structure; magnetic properties and thermodynamic properties

• Publisher: Institute of Physics, Polish Academy of Sciences
• Journal: Acta Physica Polonica A
• Year: 2017
• Volume: 132
• Issue: 4
• Pages: 1371-1378

Dates

published

2017-10

received

2017-02-26

(unknown)

2017-06-17

Contributors

author

R. Gautam

• Department of Physics, S.S.V. College, Hapur, C.C.S. University, Meerut U.P., India

author

A. Kumar

• Department of Physics, S.S.V. College, Hapur, C.C.S. University, Meerut U.P., India

author

R. Singh

• Department of Physics, S.S.V. College, Hapur, C.C.S. University, Meerut U.P., India

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Identifiers

DOI

10.12693/APhysPolA.132.1371