10:45 AM - 11:00 AM
[21a-C102-7] A Comprehensive Analysis of 3d Transition-Metal Compounds for Thermoelectric Properties Using Electronic Structure Parameters
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.