First-principles calculations to investigate thermoelectric, thermophysical, and optical properties of RNi₄P₁₂ (R = Sm, Eu) rare-earth metal skutterudites.

This study presents a comprehensive investigation into the intrinsic properties of RNiP (where R = Sm, Eu) filled skutterudite, employing the full-potential linearized augmented plane wave method within density functional theory (DFT) simulations using the WIEN2k framework. Structural, phonon stability, mechanical, electronic, magnetic, transport, thermal, and optical properties are thoroughly explored to provide a holistic understanding of these materials. Initially, the structural stability of SmNiP and EuNiP is rigorously evaluated through ground-state energy calculations obtained from structural optimizations, revealing a preference for a stable ferromagnetic phase over competing antiferromagnetic and non-magnetic phases.

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

The investigation of binary and filled skutterudite structures, particularly PtSb and GdPtSb, 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 PtSb and GdPtSb by examining their total ground state energy and cohesive energy, employing the Brich Murnaghan equation of state to determine stability in various configurations.

Holistic Exploration of Structural, Electronic, Magnetic, Transport, Mechanical, and Thermodynamic Characteristics, Including Curie Temperature Analysis.

Through intricate calculations, the density functional theory (DFT) implemented in the Wien2k code was employed to comprehensively investigate a wide range of material characteristics. Our study encompasses an exhaustive analysis of structural stability, electronic properties, magnetic behaviors, transport phenomena, mechanical responses, and thermodynamic profiles of two notable instances of filled Skutterudites, namely, CeNiP and DyCoSb, which have been thoroughly explored. These computations were performed using the WIEN 2K code, combining local orbitals and the full-potential linearized augmented plane-wave approach.

Correction: Theoretical exploration of inherent electronic, structural, mechanical, thermoelectric, and thermophysical response of KRuZ (Z = As, Sb) filled skutterudite materials.

[This corrects the article DOI: 10.1039/D3RA05546A.].

Theoretical exploration of inherent electronic, structural, mechanical, thermoelectric, and thermophysical response of KRuZ (Z = As, Sb) filled skutterudite materials.

Using the density functional theory methodology, we have thoroughly examined KRuAs and KRuSb skutterudites, including their structural, electronic, mechanical, transport, and thermodynamic properties. First and foremost, using the Birch-Murnaghan equation of state, the structural stability has been calculated in terms of their total ground state and cohesive energies. With the use of the approximation approaches GGA and GGA + mBJ, the electrical structure and density of the states reveal their metallic nature.