Revisiting the band gap problem in bulk Co 3 O 4 and its isostructural Zn and Al derivatives through the lens of theoretical spectroscopy

Anneke Dittmer; Tiago Leyser da Costa Gouveia; Kantharuban Sivalingam; Serena DeBeer; Frank Neese; Dimitrios Maganas

doi:10.1039/d5cp01735a

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Revisiting the band gap problem in bulk Co 3 O 4 and its isostructural Zn and Al derivatives through the lens of theoretical spectroscopy

Article 2025 en

Authors

AD
Anneke Dittmer
TG
Tiago Leyser da Costa Gouveia
KS
Kantharuban Sivalingam

Abstract

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In this work, a systematic computational investigation of the optical band gap (BG) problem of Co 3 O 4 is carried out on the basis of the embedded cluster approach in combination with a series of particle/hole and wavefunction-based approaches.

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Revisiting the band gap problem in bulk Co <sub>3</sub> O <sub>4</sub> and its isostructural Zn and Al derivatives through the lens of theoretical spectroscopy

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Author response for "Revisiting the Band Gap problem in bulk Co3O4 and its isostructural Zn and Al derivatives through the lens of theoretical spectroscopy"

Anionic Group Self-Doping as a Promising Strategy: Band-Gap Engineering and Multi-Functional Applications of High-Performance CO<sub>3</sub><sup>2–</sup>-Doped Bi<sub>2</sub>O<sub>2</sub>CO<sub>3</sub>

Accurate Band Gap Predictions of Semiconductors in the Framework of the Similarity Transformed Equation of Motion Coupled Cluster Theory

Effect of Nitrogen and Fluorine Co‐substitution on the Structure and Magnetic Properties of Cr<sub>2</sub>O<sub>3</sub>

Superconducting cuprates of the series Bi<sub>2</sub>Ca<sub>1-x</sub>Ln<sub>x</sub>Sr<sub>2</sub>Cu<sub>2</sub>O<sub>8+ δ</sub>(Ln=rare earth or Y)