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Title: Chemical Bonding and Many-Body Effects in Site-Specific X-ray Photoelectron Spectra of Corundum V2O3

Abstract

Site-specific x-ray photoelectron spectroscopy together with density functional theory calculations based on the local density approximation have identified the chemical bonding, single-particle matrix element, and many-body effects in the x-ray photoelectron spectrum of corundum V2O3. Significant covalent bonding in both the upper and lower lobes of the photoelectron spectrum is found, despite the localized nature of the V 3d electrons that are responsible for the Mott behavior. We show that the approximate treatment of correlation dominates the discrepancy between theory and experiment in the near-Fermi-edge region and that many-body effects of the photoemission process can be modeled by Doniach-Sunjic asymmetric loss. Correlation effects govern the relative intensity and energy position of the higher level electron bands, and many-body effects dominate the 'tail' region of both the upper and lower lobes of the photoemission spectrum.

Authors:
; ; ; ; ; ; ;
Publication Date:
Research Org.:
Brookhaven National Laboratory (BNL) National Synchrotron Light Source
Sponsoring Org.:
Doe - Office Of Science
OSTI Identifier:
960005
Report Number(s):
BNL-82991-2009-JA
Journal ID: ISSN 0163-1829; PRBMDO; TRN: US1005863
DOE Contract Number:  
DE-AC02-98CH10886
Resource Type:
Journal Article
Resource Relation:
Journal Name: Physical Review B: Condensed Matter and Materials Physics; Journal Volume: 76; Journal Issue: 16
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; APPROXIMATIONS; BONDING; CORUNDUM; ELECTRONS; FUNCTIONALS; MATRIX ELEMENTS; PHOTOEMISSION; SPECTRA; X-RAY PHOTOELECTRON SPECTROSCOPY; national synchrotron light source

Citation Formats

Woicik,J., Yekutiel, M., Nelson, E., Jacobson, N., Pfalzer, P., Klemm, M., Horn, S., and Kronik, L. Chemical Bonding and Many-Body Effects in Site-Specific X-ray Photoelectron Spectra of Corundum V2O3. United States: N. p., 2007. Web. doi:10.1103/PhysRevB.76.165101.
Woicik,J., Yekutiel, M., Nelson, E., Jacobson, N., Pfalzer, P., Klemm, M., Horn, S., & Kronik, L. Chemical Bonding and Many-Body Effects in Site-Specific X-ray Photoelectron Spectra of Corundum V2O3. United States. doi:10.1103/PhysRevB.76.165101.
Woicik,J., Yekutiel, M., Nelson, E., Jacobson, N., Pfalzer, P., Klemm, M., Horn, S., and Kronik, L. Mon . "Chemical Bonding and Many-Body Effects in Site-Specific X-ray Photoelectron Spectra of Corundum V2O3". United States. doi:10.1103/PhysRevB.76.165101.
@article{osti_960005,
title = {Chemical Bonding and Many-Body Effects in Site-Specific X-ray Photoelectron Spectra of Corundum V2O3},
author = {Woicik,J. and Yekutiel, M. and Nelson, E. and Jacobson, N. and Pfalzer, P. and Klemm, M. and Horn, S. and Kronik, L.},
abstractNote = {Site-specific x-ray photoelectron spectroscopy together with density functional theory calculations based on the local density approximation have identified the chemical bonding, single-particle matrix element, and many-body effects in the x-ray photoelectron spectrum of corundum V2O3. Significant covalent bonding in both the upper and lower lobes of the photoelectron spectrum is found, despite the localized nature of the V 3d electrons that are responsible for the Mott behavior. We show that the approximate treatment of correlation dominates the discrepancy between theory and experiment in the near-Fermi-edge region and that many-body effects of the photoemission process can be modeled by Doniach-Sunjic asymmetric loss. Correlation effects govern the relative intensity and energy position of the higher level electron bands, and many-body effects dominate the 'tail' region of both the upper and lower lobes of the photoemission spectrum.},
doi = {10.1103/PhysRevB.76.165101},
journal = {Physical Review B: Condensed Matter and Materials Physics},
number = 16,
volume = 76,
place = {United States},
year = {Mon Jan 01 00:00:00 EST 2007},
month = {Mon Jan 01 00:00:00 EST 2007}
}