Work

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

Year: 2025

Type: article

Abstract: 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.

Source: Physical Chemistry Chemical Physics

DOI: 10.1039/d5cp01735a

Authors: Anneke Dittmer, Tiago Leyser da Costa Gouveia, Kantharuban Sivalingam, Serena DeBeer, Frank Neese, Dimitrios Maganas

Institutions: Max-Planck-Institut für Kohlenforschung, Max Planck Institute for Chemical Energy Conversion

Language: English

Topic: Advanced Chemical Physics Studies

Subfield: Atomic and Molecular Physics, and Optics

Field: Physics and Astronomy

Domain: Physical Sciences

Open Access status: hybrid

Funders: Deutsche Forschungsgemeinschaft, Max-Planck-Gesellschaft

Awards: G2843521846, TRR 247: Heterogene Oxidationskatalyse in der Flüssigphase – Materialien und Mechanismen in der thermischen, Elektro und Photokatalyse