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• W4311725934 abstract "Determining the nature of band gaps in transition-metal compounds remains challenging. We present a first-principles study on electronic and optical properties of CoO using hybrid functional pseudopotentials. We show that optical absorption spectrum can provide a clear fingerprint to distinguish between Mott-Hubbard, intermediate and charge-transfer insulators. This discrimination is reflected by the qualitative difference in peak satellites due to unique interplay between $d$-$d$ and $p$-$d$ excitations, thus allowing identification from experimental data alone, unlike the existing methods that require additional theoretical interpretation. We conclude that the CoO is an intermediate, rather than a Mott-Hubbard insulator as is initially believed." @default.
• W4311725934 created "2022-12-28" @default.
• W4311725934 creator A5024353758 @default.
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• W4311725934 date "2022-12-08" @default.
• W4311725934 modified "2023-09-25" @default.
• W4311725934 title "Optical signature for distinguishing between Mott-Hubbard, intermediate, and charge-transfer insulators" @default.
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• W4311725934 doi "https://doi.org/10.1103/physrevb.106.l241101" @default.
• W4311725934 hasPublicationYear "2022" @default.
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