Issue 25, 2024, Issue in Progress

Exploring the multifaceted properties: electronic, magnetic, Curie temperature, elastic, thermal, and thermoelectric characteristics of gadolinium-filled PtSb3 skutterudite

Abstract

The investigation of binary and filled skutterudite structures, particularly PtSb3 and GdPt4Sb12, has gained significant attention, becoming a focal point in scientific research. This comprehensive report delves into the intrinsic characteristics of these structures using Density Functional Theory (DFT). Initially, we assess the structural stability of PtSb3 and GdPt4Sb12 by examining their total ground state energy and cohesive energy, employing the Brich Murnaghan equation of state to determine stability in various configurations. Further insights are gained by exploring second-order elastic constants (SOEC's) to extend our understanding of structural stability. The electronic structures are then meticulously defined through a quantum mechanical treatment, employing a combination of two distinct spin-polarized approximation schemes: Perdew–Burke–Ernzerhof Generalised Gradient Approximation (PBE-GGA) and Tran–Blaha modified Becke–Johnson (TB-mBJ). The resulting band structures reveal a symmetry in electronic behavior, showcasing spin-magnetic moments of 3 μB and 7.58 μB per formula unit, with the primary contributions emanating from the Pt 3d and Pt4+ 3d-transition elements. To gauge thermal stability, we evaluate the phonon-dependent Grüneisen parameter (γ) across specific temperature ranges. The study extends to exploring transport properties as a function of chemical potential (μEF) at various temperatures. The findings suggest that these designed materials hold substantial potential for diverse applications, particularly in conventional spin-based and thermoelectric technologies. The comprehensive insights obtained through this investigation pave the way for a deeper understanding and broader implications in various technological domains.

Graphical abstract: Exploring the multifaceted properties: electronic, magnetic, Curie temperature, elastic, thermal, and thermoelectric characteristics of gadolinium-filled PtSb3 skutterudite

Article information

Article type
Paper
Submitted
20 Feb 2024
Accepted
10 May 2024
First published
29 May 2024
This article is Open Access
Creative Commons BY-NC license

RSC Adv., 2024,14, 17364-17379

Exploring the multifaceted properties: electronic, magnetic, Curie temperature, elastic, thermal, and thermoelectric characteristics of gadolinium-filled PtSb3 skutterudite

P. Nayak and D. C. Gupta, RSC Adv., 2024, 14, 17364 DOI: 10.1039/D4RA01303D

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