@inproceedings{be36f37349654f1bab66754be76ef93a,
title = "Quantum chemistry studies of the O K-edge x-ray absorption in WO 3 and AWO3",
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.",
keywords = "AWO, LCAO, O K-edge XANES, PAW, Quantum chemistry, WO",
author = "Dmitry Bocharov and Alexei Kuzmin and Juris Purans and Yuri Zhukovskii",
year = "2008",
doi = "10.1117/12.815297",
language = "English",
isbn = "9780819473844",
series = "Proceedings of SPIE - The International Society for Optical Engineering",
booktitle = "Sixth International Conference on Advanced Optical Materials and Devices (AOMD-6)",
note = "6th International Conference on Advanced Optical Materials and Devices, AOMD-6 ; Conference date: 24-08-2008 Through 27-08-2008",
}