English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Tools annual

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Tools monthly

Global: Zendy Plus monthly

Presents the access of premium content as premium feature

Premium Content

Global: Zendy Plus annual

Global: Zendy Free Plan

Small polarons (SPs) are known to exist in most important transition metaloxides (TMOs); however, the nature of small polaron formation remainsenigmatic, and a fundamental understanding of how SPs impact the intrinsicelectronic structure and optical properties of these materials is largelylacking. In this work, we employ first-principles calculations to investigateSP formation in Co$_{3}$O$_{4}$, a highly promising material for a wide rangeof emerging energy applications, and we resolve the conflicting findings thathave been reported on the electronic structure of the system. We confirm thatthe intrinsic band gap of Co$_{3}$O$_{4}$ is 1.6 eV, and we show that theformation of hole small polarons significantly influences the opticalabsorption spectra, leading to a 0.8 eV transition that is often misinterpretedas the band edge that defines the fundamental gap. In addition, we discuss howuniaxial strain can be utilized to probe the Jahn-Teller distortion of SPstates and in turn, effect their optical transitions. Beyond Co$_{3}$O$_{4}$,our study suggests a general roadmap for establishing a first-principlescomputational approach that can simultaneously achieve an accurate descriptionof SP states, electronic band structure and optical transitions of polaronicmagnetic oxides.

Optical Absorption Induced by Small Polaron Formation in Transition Metal Oxides -- The Case of Co$_3$O$_4$