A DFT-Based Comparative Study on the Structural, Magnetic, Electronic, and Thermoelectric Properties of TMCo₂ (TM = Ti, Nb) Intermetallics

Hansraj Dhadse; Suparn Kumar Barmase; Shubha Dubey; Jagdeesh Pataiya; Chandrabhan Makode

doi:10.61343/jcm.v2i02.106

A DFT-Based Comparative Study on the Structural, Magnetic, Electronic, and Thermoelectric Properties of TMCo₂ (TM = Ti, Nb) Intermetallics

Authors

Hansraj Dhadse Department of Physics, Govt. Motilal Vigyan Mahavidyalaya, Bhopal – 462008, M.P., India
Suparn Kumar Barmase Department of Physics, Govt. Motilal Vigyan Mahavidyalaya, Bhopal – 462008, M.P., India
Shubha Dubey Department of Physics, Barkatullah University, Bhopal, 462026, M.P., India
Jagdeesh Pataiya Department of Physics, Dr. Bhimrao Ambedkar Government College, Amla, Betul, 460551, M.P., India
Chandrabhan Makode Department of Physics, Govt. Motilal Vigyan Mahavidyalaya, Bhopal – 462008, M.P., India.

DOI:

https://doi.org/10.61343/jcm.v2i02.106

Keywords:

Lave Phase, Bulk Modulus, Birch Murnaghan Equation

Abstract

In this work, we present a comparative study of the structural, magnetic, electronic, and thermoelectric properties of cubic binary Laves-phase intermetallic compounds with the general formula TMCo₂ (TM = Ti, Nb), using density functional theory (DFT) within the Wien2k code. Geometrical optimization, performed through the Birch-Murnaghan equation of state, shows excellent agreement with prior theoretical and experimental findings. The magnetic properties confirm the presence of ferromagnetic ordering. To explore the electronic properties, we have analyzed the band structures and density of states.

References

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Published

2025-03-03

How to Cite

Dhadse H, Barmase SK, Dubey S, Pataiya J, Makode C. A DFT-Based Comparative Study on the Structural, Magnetic, Electronic, and Thermoelectric Properties of TMCo₂ (TM = Ti, Nb) Intermetallics. J. Cond. Matt. [Internet]. 2025 Mar. 3 [cited 2025 Mar. 9];2(02):53-5. Available from: https://jcm.thecmrs.in/index.php/j/article/view/106