Multichannel multiple scattering calculation of L2,3 -edge spectra of TiO2 and SrTiO3: Importance of multiplet coupling and band structure

Physical Review B - Condensed Matter and Materials Physics

Volumn 81, Issue 12, 2010, Pages

  Krüger, Peter ^a  

^a LABORATOIRE INTERDISCIPLINAIRE CARNOT DE BOURGOGNE   (France)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 77955166955     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.81.125121     Document Type: Article

References (19)

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19. Open-boundary conditions in the multiple-scattering calculation correspond to an embedding of the cluster into a background of free electron states. For very small cluster sizes, the coupling to the free electron states leads to an extra broadening of the spectra (especially for the single atom "1" in Fig.) as well as to a "metallic" peak at the Fermi cutoff (marked with a dotted line in Fig.). However, these finite-size effects vanish quickly with increasing cluster size.