The 83rd JSAP Autumn Meeting 2022

Presentation information

Oral presentation

9 Applied Materials Science » 9.4 Thermoelectric conversion

[21a-C102-1~11] 9.4 Thermoelectric conversion

Wed. Sep 21, 2022 9:00 AM - 12:00 PM C102 (C102)

Haruhiko Udono(Ibaraki Univ.), Tsunehiro Takeuchi(Toyota Technol. Inst.)

10:45 AM - 11:00 AM

[21a-C102-7] A Comprehensive Analysis of 3d Transition-Metal Compounds for Thermoelectric Properties Using Electronic Structure Parameters

Isao Ohkubo1, Takao Mori1 (1.NIMS)

Keywords:3d transition-metal compounds, Electronic structure parameters, Thermoelectric properties

The electronic structures in transition-metal compounds can be represented by two parameters: the charge-transfer energy (Δ), which is the energy difference between the p-band of an anion and an upper band contributed by transition-metal d-orbitals, and the onsite Coulomb repulsion energy (U), which represents the energy difference between lower and upper bands composed of split d-orbitals in transition metals. In this study, the dependences of anion species (N3−, P3−, As3−, O2−, S2−, Se2−, Te2−, F, Cl, Br, and I) on Δ and U of 566 different 3d transition-metal compounds were investigated using ionic model calculations. We were able to identify the systematic chemical trends in the variations in Δ and U values with the anion species of 11 different families of 3d transition-metal compounds in a comprehensive manner. The effective use of Δ−U diagrams was demonstrated on thermoelectric compounds by classifying the thermoelectric properties of 3d transition-metal compounds.