Year: 2026
Type: article
Abstract: Phonon glass electron crystal is a design concept for thermoelectric materials. Among the clathrate semiconductors discovered using this concept, the Ba8Ga16Ge30 clathrate exhibits favorable thermoelectric properties in the medium-to-high temperature range. Ba8Au6Ge40, in which the host Ge is replaced with a high-valent transition metal, is a stable p-type semiconductor with favorable thermoelectric properties. In this study, we investigated the electronic structure and thermoelectric properties of the Ba8Fe6Ge40 clathrate based on density functional theory utilizing the non-equilibrium Green's function method, to explore alternative high-valent elements to replace Au for improved thermoelectric performance. The primary objective is to clarify the effect of full Fe substitution on the electronic structure near the M point and its influence on thermoelectric transport coefficients at room temperature. A secondary objective is to analyze the electronic structure changes induced by Fe substitution in terms of orbital-resolved DOS and effective mass, providing theoretical insights for future interpretation of experimental results. Spin-dependent transport is beyond the scope of this study; spin polarization is considered only for electronic structure analysis to identify the contributions of spin-up and spin-down states in the DOS.
DOI: 10.69272/0002000176
Author: Hiroaki ANNO
Institution: Sanyo-Onoda City University
Language: Japanese
Subfield: Materials Chemistry
Field: Materials Science
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W7207742661