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 Plus monthly

Global: Zendy Tools annual

Global: Zendy Tools monthly

Global: Zendy Free Plan

We have investigated the electronic structure of Sr2IrO4 within thedensity-functional theory using the generalized gradient approximation whiletaking into account strong Coulomb correlations in the framework of the fullyrelativistic spin-polarized Dirac linear MT orbital band structure method. Wehave investigated the x-ray absorption spectra, x-ray magnetic circulardichroism, and resonant inelastic x-ray scattering spectra at the Ir L3 and O Kedges. The calculated results are in good agreement with the experimental data.The RIXS spectrum of Sr2IrO4 at the Ir L3 edge in addition to the elasticscattering peak at 0 eV possesses a sharp feature below 1.5 eV corresponding totransitions within the Ir t2g levels. The excitation located from 2 eV to 5 eVis due to t2g-eg transitions. The third wide structure situated at 5-12 eVappears due to transitions between the Ir 5d_O states derived from the tails ofoxygen 2p states and eg and t2g states. The RIXS spectrum of Sr2IrO4 at the O Kedge consists of three major inelastic excitations at 0.7 eV, 3.5 eV, andaround 6.2 eV. We have found that the first low energy feature is due tointerband transitions between occupied and empty O t2g transitions, whichappear due to the strong hybridization between oxygen 2p and Ir t2g states inthe close vicinity of the Fermi level. The next two peaks at around 3.5 and 6.2eV reflect the interband transitions from the occupied O 2p states and theempty oxygen states which arise from the hybridization with Ir t2g and egstates, respectively. We have found that the theory reproduces well the shapeand energy position of the low energy feature, but the second and the thirdpeaks are shifted towards smaller energy in comparison with the experimentalmeasurements.

Resonant inelastic x-ray scattering of the Jeff = 1/2 Mott insulator Sr2IrO4 from the density-functional theory