6533b7d5fe1ef96bd126507d
RESEARCH PRODUCT
Multichannel multiple scattering calculation ofL2,3-edge spectra ofTiO2andSrTiO3: Importance of multiplet coupling and band structure
Peter Krügersubject
AnataseMaterials scienceAbsorption spectroscopyElectronic correlationbusiness.industryScattering02 engineering and technologyCrystal structure021001 nanoscience & nanotechnologyCondensed Matter PhysicsCoupling (probability)01 natural sciencesMolecular physicsSpectral line3. Good healthElectronic Optical and Magnetic MaterialsOptics0103 physical sciences010306 general physics0210 nano-technologybusinessElectronic band structuredescription
We report a theoretical study on x-ray absorption spectroscopy at the Ti-${L}_{2,3}$-edge of rutile and anatase ${\text{TiO}}_{2}$ as well as ${\text{SrTiO}}_{3}$. Using the first-principles multichannel multiple-scattering method, we obtain good agreement with experiment in all cases. We show that both multiplet-type electron correlation effects and the long-range band structure strongly influence the spectra. The differences in line shape between the three compounds are essentially a long-range effect which reflects the different crystal structures on a length scale of 1 nm.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2010-03-24 | Physical Review B |