Quantum chemistry studies of the O K-edge X-ray absorption in WO3 and AWO3

Details Quantum chemistry studies of the O K-edge X-ray absorption in WO3 and AWO3 Quantum chemistry studies of the O K-edge X-ray absorption in WO3 and AWO3

2010-08-31

arxiv.org/abs/1008.5308v1

Proc. of SPIE 7142 (2008) 71420T-1

Physics

Condensed Matter

Materials Science

9 pages

Scientific paper

10.1117/12.815297

In this work we present an interpretation of experimental O K-edge x-ray absorption near edge structure (XANES) in perovskite-type WO3 and AWO3 compounds (A = H and Na) using three different first principles approaches: (i) full-multiple-scattering (FMS) formalism (the real-space FEFF code), (ii) hybrid density functional theory (DFT) method with partial incorporation of exact Hartree-Fock exchange using formalism of the linear combination of atomic orbitals (LCAO) as implemented in the CRYSTAL code; (iii) plane-wave DFT method using formalism of the projector-augmented waves (PAW) as implemented in the VASP code.

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