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- W2008014904 startingPage "104202" @default.
- W2008014904 abstract "Over the last eight years, a large number of x-ray absorption near edge structure (XANES) and/or electron energy loss near edge structure (ELNES) spectroscopic calculations for complex oxides and nitrides have been performed using the supercell-OLCAO (orthogonalized linear combination of atomic orbitals) method, obtaining results in very good agreement with experiments. The method takes into account the core-hole effect and includes the dipole matrix elements calculated from ab initio wavefunctions. In this paper, we describe the method in considerable detail, emphasizing the special advantages of this method for large complex systems. Selected results are reviewed and several hitherto unpublished results are also presented. These include the Y K edge of Y ions segregated to the core of a Σ31 grain boundary in alumina, O K edges of water molecules, C K edges in different types of single walled carbon nanotubes, and the Co K edge in the cyanocobalamin (vitamin B(12)) molecule. On the basis of these results, it is argued that the interpretation of specific features of the calculated XANES/ELNES edges is not simple for complex material systems because of the delocalized nature of the conduction band states. The long-standing notion of the 'fingerprinting' technique for spectral interpretation of experimental data is not tenable. A better approach is to fully characterize the structure under study, using either crystalline data or accurate ab initio modeling. Comparison between calculated XANES/ELNES spectra and available measurements enables us to ascertain the validity of the modeled structure. For complex crystals or structures, it is necessary to use the weighted sum of the spectra from structurally nonequivalent sites for comparison with the measured data. Future application of the supercell-OLCAO method to complex biomolecular systems is also discussed." @default.
- W2008014904 created "2016-06-24" @default.
- W2008014904 creator A5005385426 @default.
- W2008014904 creator A5089317757 @default.
- W2008014904 date "2009-02-10" @default.
- W2008014904 modified "2023-10-07" @default.
- W2008014904 title "X-ray absorption near edge structure/electron energy loss near edge structure calculation using the supercell orthogonalized linear combination of atomic orbitals method" @default.
- W2008014904 cites W1209813502 @default.
- W2008014904 cites W1492162968 @default.
- W2008014904 cites W1593794817 @default.
- W2008014904 cites W1671660583 @default.
- W2008014904 cites W1902095851 @default.
- W2008014904 cites W1969854705 @default.
- W2008014904 cites W1970040438 @default.
- W2008014904 cites W1972309975 @default.
- W2008014904 cites W1972316705 @default.
- W2008014904 cites W1974295167 @default.
- W2008014904 cites W1979000524 @default.
- W2008014904 cites W1979629374 @default.
- W2008014904 cites W1979972061 @default.
- W2008014904 cites W1980736072 @default.
- W2008014904 cites W1982307386 @default.
- W2008014904 cites W1984225874 @default.
- W2008014904 cites W1985887937 @default.
- W2008014904 cites W1986374019 @default.
- W2008014904 cites W1987112649 @default.
- W2008014904 cites W1989919146 @default.
- W2008014904 cites W1993404235 @default.
- W2008014904 cites W1994296611 @default.
- W2008014904 cites W1994457026 @default.
- W2008014904 cites W1994788226 @default.
- W2008014904 cites W1995492062 @default.
- W2008014904 cites W2002441413 @default.
- W2008014904 cites W2002951654 @default.
- W2008014904 cites W2003041899 @default.
- W2008014904 cites W2007395042 @default.
- W2008014904 cites W2009367455 @default.
- W2008014904 cites W2017602034 @default.
- W2008014904 cites W2018706921 @default.
- W2008014904 cites W2021192341 @default.
- W2008014904 cites W2021962993 @default.
- W2008014904 cites W2024563734 @default.
- W2008014904 cites W2025587909 @default.
- W2008014904 cites W2026643070 @default.
- W2008014904 cites W2026812505 @default.
- W2008014904 cites W2027642442 @default.
- W2008014904 cites W2030976617 @default.
- W2008014904 cites W2031447948 @default.
- W2008014904 cites W2033079710 @default.
- W2008014904 cites W2034695774 @default.
- W2008014904 cites W2035773265 @default.
- W2008014904 cites W2035885308 @default.
- W2008014904 cites W2035986433 @default.
- W2008014904 cites W2036536236 @default.
- W2008014904 cites W2037640366 @default.
- W2008014904 cites W2038147475 @default.
- W2008014904 cites W2038401652 @default.
- W2008014904 cites W2044319817 @default.
- W2008014904 cites W2048662191 @default.
- W2008014904 cites W2049548359 @default.
- W2008014904 cites W2049707861 @default.
- W2008014904 cites W2053193410 @default.
- W2008014904 cites W2057037833 @default.
- W2008014904 cites W2060201892 @default.
- W2008014904 cites W2064320065 @default.
- W2008014904 cites W2065858916 @default.
- W2008014904 cites W2067644285 @default.
- W2008014904 cites W2068519771 @default.
- W2008014904 cites W2069041561 @default.
- W2008014904 cites W2070324208 @default.
- W2008014904 cites W2070618340 @default.
- W2008014904 cites W2071794500 @default.
- W2008014904 cites W2072565674 @default.
- W2008014904 cites W2075870943 @default.
- W2008014904 cites W2075960196 @default.
- W2008014904 cites W2075966481 @default.
- W2008014904 cites W2076448817 @default.
- W2008014904 cites W2079105963 @default.
- W2008014904 cites W2081005451 @default.
- W2008014904 cites W2082594363 @default.
- W2008014904 cites W2083222334 @default.
- W2008014904 cites W2083336785 @default.
- W2008014904 cites W2084232413 @default.
- W2008014904 cites W2084688267 @default.
- W2008014904 cites W2086406905 @default.
- W2008014904 cites W2090564140 @default.
- W2008014904 cites W2092216163 @default.
- W2008014904 cites W2093160704 @default.
- W2008014904 cites W2093943628 @default.
- W2008014904 cites W2094670958 @default.
- W2008014904 cites W2128998939 @default.
- W2008014904 cites W2141704677 @default.
- W2008014904 cites W2150444965 @default.
- W2008014904 cites W2151318145 @default.
- W2008014904 cites W2153870176 @default.
- W2008014904 cites W2156365727 @default.
- W2008014904 cites W2160174308 @default.
- W2008014904 cites W2165388978 @default.