Fundamental Mathematical Formalism of DFT for Predictive Structure and Transport response of Ru-Based Intermetallics
Year: 2019
Type: article
Abstract: The evaluation of thermoelectric transport coefficients constitutes a fundamental criterion for assessing the technological viability of a material in high-efficiency waste-heat recovery and solid-state energy conversion systems. These transport descriptors, including the Seebeck coefficient, electrical conductivity, electronic thermal conductivity, and power factor, collectively quantify the efficacy of thermal-to-electrical energy conversion under an imposed temperature gradient. Furthermore, the calculated thermal parameters provide valuable insight into the lattice dynamical behavior and anharmonic characteristics of the investigated compounds. The relatively low degree of lattice anharmonicity, together with favorable thermodynamic stability, indicates that these alloys can preserve their structural integrity and transport performance over a broad range of temperatures and external pressures. The coexistence of robust thermoelectric transport characteristics with intrinsically favorable electronic and magnetic properties further underscores the multifunctional nature of these materials, rendering them highly promising candidates for advanced spin-caloritronic, and thermoelectric energy-harvesting technologies.
Author: Saleem Iqbal
Language: English
Subfield: Materials Chemistry
Field: Materials Science
Domain: Physical Sciences
Open Access status: hybrid
OpenAlex ID: W7169661868