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 Plus annual

Presents the access of premium content as premium feature

Premium Content

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 annual

Global: Zendy Free Plan

Global: Zendy Tools monthly

Global: Zendy Plus monthly

A fully ab initio scheme based on quantum chemical wavefunction methods isused to investigate the correlated multiorbital electronic structure of a3d-metal compound, LaCoO3. The strong short-range electron correlations,involving both Co and O orbitals, are treated by multireference techniques. Theuse of effective parameters like the Hubbard U and interorbital U', J terms andthe problems associated with their explicit calculation are avoided with thisapproach. We provide new insight into the spin-state transition at about 90 Kand the nature of charge carriers in the doped material. Our results indicatethe formation of a t4e2 high-spin state in LaCoO3 for T>90 K. Additionally, weexplain the paramagnetic phase in the low-temperature lightly doped compoundthrough the formation of Zhang-Rice-like O hole states and ferromagneticclusters.

Spin-state transition and spin-polaron physics in cobalt oxide perovskites: ab initio approach based on quantum chemical methods