First-principles calculations on ferromagnetic quaternary half metal FeZrTiGe for spintronic and thermoelectric device application
4 affiliations
- 1Department of Physics, Barkatullah University
- 2Department of Physics, SSN Research Centre, Sri Sivasubramaniya Nadar College of Engineering
- 3Department of Physics, Shri Sathya Sai College for Women
- 4Department of Physics, Sarojini Naidu Government Girl P.G. Autonomous College
Abstract
In the present work, we systematically investigate the structural, magnetic, electronic, elastic, thermodynamic, and thermoelectric properties of the quaternary Heusler alloy FeZrTiGe using the full-potential linearized augmented plane wave (FP-LAPW) method as implemented in WIEN2k. The calculations are performed within both the generalized gradient approximation (GGA) and GGA + U frameworks to accurately imprisonment the effects of electronic correlations on the material properties. The compound crystallizes in the α-type structure with space group F-4̅3m (#216) and exhibits a stable ferromagnetic ground state with a total magnetic moment of 2 µB. The electronic structure confirms a robust half-metallic character, exhibiting metallic behavior in the spin-up channel and semiconducting behavior in the spin-down channel, resulting in 100% spin polarization at the Fermi level and indicating its strong potential for spintronic applications. Thermodynamic analysis using the quasi-harmonic Debye model indicates stable behavior over a wide temperature and pressure range. Additionally, the negative formation energy and positive cohesive energy, together with the absence of imaginary phonon modes, confirm the thermodynamic and dynamical stability of FeZrTiGe. Elastic constants verify mechanical stability, ductility, and anisotropy. Thermoelectric calculations reveal an increasing Seebeck coefficient with temperature, reaching ~ 88.10 µV/K (GGA) and ~ 112.72 µV/K (GGA + U) at 1000 K, with ZT values of ~ 0.40 and ~ 0.50, respectively. The inclusion of on-site Coulomb interaction enhances both electronic and thermoelectric properties, establishing it as a promising candidate for spintronic and high-temperature thermoelectric applications.
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BibTeX
@article{gawande2026firstprinciples,
title = {{First-principles calculations on ferromagnetic quaternary half metal FeZrTiGe for spintronic and thermoelectric device application}},
author = {Dipti Gawande and K. Klinton Brito and Shubha Dubey and Archana Srivastava and Gitanjali Pagare and N. K. Gaur},
journal = {Scientific Reports},
year = {2026},
month = jul,
doi = {10.1038/s41598-026-60025-8},
url = {https://doi.org/10.1038/s41598-026-60025-8},
note = {CC BY},
}
RIS
TY - JOUR
TI - First-principles calculations on ferromagnetic quaternary half metal FeZrTiGe for spintronic and thermoelectric device application
AU - Dipti Gawande
AU - K. Klinton Brito
AU - Shubha Dubey
AU - Archana Srivastava
AU - Gitanjali Pagare
AU - N. K. Gaur
PY - 2026
DA - 2026/07/01
JO - Scientific Reports
DO - 10.1038/s41598-026-60025-8
UR - https://doi.org/10.1038/s41598-026-60025-8
AB - In the present work, we systematically investigate the structural, magnetic, electronic, elastic, thermodynamic, and thermoelectric properties of the quaternary Heusler alloy FeZrTiGe using the full-potential linearized augmented plane wave (FP-LAPW) method as implemented in WIEN2k. The calculations are performed within both the generalized gradient approximation (GGA) and GGA + U frameworks to accurately imprisonment the effects of electronic correlations on the material properties. The compound crystallizes in the α-type structure with space group F-4̅3m (#216) and exhibits a stable ferromagnetic ground state with a total magnetic moment of 2 µB. The electronic structure confirms a robust half-metallic character, exhibiting metallic behavior in the spin-up channel and semiconducting behavior in the spin-down channel, resulting in 100% spin polarization at the Fermi level and indicating its strong potential for spintronic applications. Thermodynamic analysis using the quasi-harmonic Debye model indicates stable behavior over a wide temperature and pressure range. Additionally, the negative formation energy and positive cohesive energy, together with the absence of imaginary phonon modes, confirm the thermodynamic and dynamical stability of FeZrTiGe. Elastic constants verify mechanical stability, ductility, and anisotropy. Thermoelectric calculations reveal an increasing Seebeck coefficient with temperature, reaching ~ 88.10 µV/K (GGA) and ~ 112.72 µV/K (GGA + U) at 1000 K, with ZT values of ~ 0.40 and ~ 0.50, respectively. The inclusion of on-site Coulomb interaction enhances both electronic and thermoelectric properties, establishing it as a promising candidate for spintronic and high-temperature thermoelectric applications.
SN - 2045-2322
ER -