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- W4213307868 endingPage "3602" @default.
- W4213307868 startingPage "3590" @default.
- W4213307868 abstract "The electronic structures in solid-state 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 Hubbard band contributed by transition-metal d-orbitals, and the onsite Coulomb repulsion energy (U), which represents the energy difference between lower and upper Hubbard bands composed of split d-orbitals in transition metals. These parameters can facilitate the classification of various types of electronic structures. 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 binary and ternary 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 given here, to facilitate the discovery and development of functional compounds, was demonstrated on thermoelectric compounds by classifying the thermoelectric properties of 3d transition-metal compounds and by predicting unrealized high-performance thermoelectric compounds." @default.
- W4213307868 created "2022-02-24" @default.
- W4213307868 creator A5068864721 @default.
- W4213307868 creator A5081620884 @default.
- W4213307868 date "2022-02-16" @default.
- W4213307868 modified "2023-10-16" @default.
- W4213307868 title "Rational Design of 3d Transition-Metal Compounds for Thermoelectric Properties by Using Periodic Trends in Electron-Correlation Modulation" @default.
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