Application of the layer Korringa-Kohn-Rostoker method to the calculation of near-edge structure in x-ray-absorption and electron-energy-loss spectroscopy

Peter Rez, James M. MacLaren, Dilano K. Saldin

Research output: Contribution to journalArticle

31 Citations (Scopus)

Abstract

Green's-function methods are frequently used in the calculation of both the extended and the near-edge structures observed in x-ray-absorption and electron-energy-loss spectroscopies. To date, calculations based upon these methods have tended to be based upon a superposition of atomic potentials used to represent the crystal potential, with no attempt to calculate the self-consistent electronic potential. Many features in the near-edge region relate to charge redistribution and therefore are only approximately described by non-self-consistent electronic potentials. In this paper we show that the layer Korringa-Kohn-Rostoker method can be used in the same way as conventional Green's-function theories for near-edge structure, with the added advantage that the self-consistent ground-state charge is used. Spectra calculated in this manner, and compared with those obtained from other Green's-function methods, demonstrate that self-consistency is necessary to show certain features such as molecular orbital splitting in TiO2 (rutile).

Original languageEnglish (US)
Pages (from-to)2621-2627
Number of pages7
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume57
Issue number4
StatePublished - 1998

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Electron energy loss spectroscopy
x ray absorption
Green's function
energy dissipation
electron energy
X rays
Green's functions
spectroscopy
Molecular orbitals
Ground state
electronics
rutile
molecular orbitals
Crystals
ground state
crystals

ASJC Scopus subject areas

  • Condensed Matter Physics

Cite this

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abstract = "Green's-function methods are frequently used in the calculation of both the extended and the near-edge structures observed in x-ray-absorption and electron-energy-loss spectroscopies. To date, calculations based upon these methods have tended to be based upon a superposition of atomic potentials used to represent the crystal potential, with no attempt to calculate the self-consistent electronic potential. Many features in the near-edge region relate to charge redistribution and therefore are only approximately described by non-self-consistent electronic potentials. In this paper we show that the layer Korringa-Kohn-Rostoker method can be used in the same way as conventional Green's-function theories for near-edge structure, with the added advantage that the self-consistent ground-state charge is used. Spectra calculated in this manner, and compared with those obtained from other Green's-function methods, demonstrate that self-consistency is necessary to show certain features such as molecular orbital splitting in TiO2 (rutile).",
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AU - MacLaren, James M.

AU - Saldin, Dilano K.

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AB - Green's-function methods are frequently used in the calculation of both the extended and the near-edge structures observed in x-ray-absorption and electron-energy-loss spectroscopies. To date, calculations based upon these methods have tended to be based upon a superposition of atomic potentials used to represent the crystal potential, with no attempt to calculate the self-consistent electronic potential. Many features in the near-edge region relate to charge redistribution and therefore are only approximately described by non-self-consistent electronic potentials. In this paper we show that the layer Korringa-Kohn-Rostoker method can be used in the same way as conventional Green's-function theories for near-edge structure, with the added advantage that the self-consistent ground-state charge is used. Spectra calculated in this manner, and compared with those obtained from other Green's-function methods, demonstrate that self-consistency is necessary to show certain features such as molecular orbital splitting in TiO2 (rutile).

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