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

Dmitry Bocharov; Alexei Kuzmin; Juris Purans; Yuri Zhukovskii

doi:10.1117/12.815297

2 December 2008 Quantum chemistry studies of the O K-edge x-ray absorption in WO₃ and AWO₃

Dmitry Bocharov, Alexei Kuzmin, Juris Purans, Yuri Zhukovskii

Proceedings Volume 7142, Sixth International Conference on Advanced Optical Materials and Devices (AOMD-6); 71420T (2008) https://doi.org/10.1117/12.815297
Event: Sixth International Conference on Advanced Optical Materials and Devices, 2008, Riga, Latvia

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.

Citation Download Citation

Dmitry Bocharov, Alexei Kuzmin, Juris Purans, and Yuri Zhukovskii "Quantum chemistry studies of the O K-edge x-ray absorption in WO₃ and AWO₃", Proc. SPIE 7142, Sixth International Conference on Advanced Optical Materials and Devices (AOMD-6), 71420T (2 December 2008); https://doi.org/10.1117/12.815297

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