https://doi.org/10.1140/epjp/s13360-024-05250-8
Regular Article
Multifaceted analysis of NdCo4X12: unveiling certain structural, electronic, magnetic, transport-mechanical, and thermodynamic properties with the emphasis on curie temperature
Condensed Matter Theory Group, School of Studies in Physics, Jiwaji University, Gwalior, India
Received:
5
March
2024
Accepted:
6
May
2024
Published online:
29
May
2024
In the exploration of innovative materials, this research employs self-consistent ab initio simulations to delve into the structural stability, electro-magneto versatility, mechanical resilience, thermodynamic stability, and thermoelectric efficiency of f-electron-based Skutterudite NdCo4X12 (X = P, Sb, Te, S) within the framework of density functional theory. Addressing structural stability and thermodynamic considerations involves relaxing the crystal structure and calculating cohesive energy. Additionally, crucial physical properties of these materials are elucidated using optimized lattice constants obtained from structural optimizations. The determination of ground-state magnetic phase stability relies on minimizing Birch–Murnaghan's equation of state across various magnetic phases, with the ferromagnetic phase (FM) identified as the ground-state magnetic phase. This conclusion is further supported by positive Curie–Weiss constant values. To reveal the electronic structural attributes, a combination of two methodologies utilizing generalized gradient approximation (GGA) and GGA + mBJ (modified Becke–Johnson) approximations is employed. Both computational models affirm the metallic character, showcasing complete spin polarization of 100% at the Fermi level. This investigation extends its scope to scrutinize the magnetic moment and Curie temperature associated with each constituent material. Beyond their metallic qualities, this investigative pursuit quantifies the thermoelectric response of the examined materials by analyzing the temperature-dependent impact on a spectrum of transport parameters. This includes the Seebeck coefficient, electrical and thermal conductivity, power factor, and a range of related metrics. Essentially, this extensive examination of these alloys has the potential to broaden their prospects for applications in spintronics, thermoelectric systems, and solid-state devices, such as Radioisotope Thermoelectric Generators.
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© The Author(s), under exclusive licence to Società Italiana di Fisica and Springer-Verlag GmbH Germany, part of Springer Nature 2024. Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.
