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Proceedings Paper

Quantum chemistry studies of the O K-edge x-ray absorption in WO3 and AWO3
Author(s): Dmitry Bocharov; Alexei Kuzmin; Juris Purans; Yuri Zhukovskii
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Paper Abstract

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) fullmultiple- 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 projectoraugmented waves (PAW) as implemented in the VASP code.

Paper Details

Date Published: 2 December 2008
PDF: 9 pages
Proc. SPIE 7142, Sixth International Conference on Advanced Optical Materials and Devices (AOMD-6), 71420T (2 December 2008); doi: 10.1117/12.815297
Show Author Affiliations
Dmitry Bocharov, Univ. of Latvia (Latvia)
Alexei Kuzmin, Univ. of Latvia (Latvia)
Juris Purans, Univ. of Latvia (Latvia)
Yuri Zhukovskii, Univ. of Latvia (Latvia)

Published in SPIE Proceedings Vol. 7142:
Sixth International Conference on Advanced Optical Materials and Devices (AOMD-6)
Janis Spigulis; Andris Krumins; Donats Millers; Andris Sternberg; Inta Muzikante; Andris Ozols; Maris Ozolinsh, Editor(s)

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