Computational Materials Science Network Team on ''Excited states and response functions''

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This report covers the final one-year period of work done by the Principal Investigator (S. T. Pantelides) and his group in collaboration with other team members. The focus of the work was to pursue understanding of core excitation spectra in doped manganites where experimental data obtained at Oak Ridge National Laboratory by S. J. Pennycook showed inequivalent Mn atoms. Calculations found that doping sets up a Peierls-like instability that drives the observed distortion. Further calculations of electron-energy-loss spectra to account for the observed L23 ratios in the Mn L2,3 spectra will be pursued in the future.

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Pantelides, Sokrates T. April 22, 2005.

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Description

This report covers the final one-year period of work done by the Principal Investigator (S. T. Pantelides) and his group in collaboration with other team members. The focus of the work was to pursue understanding of core excitation spectra in doped manganites where experimental data obtained at Oak Ridge National Laboratory by S. J. Pennycook showed inequivalent Mn atoms. Calculations found that doping sets up a Peierls-like instability that drives the observed distortion. Further calculations of electron-energy-loss spectra to account for the observed L23 ratios in the Mn L2,3 spectra will be pursued in the future.

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vp.

Notes

OSTI as DE00838992

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  • Other Information: PBD: 22 Apr 2005

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  • Report No.: DOE/ER/45972-1
  • Grant Number: FG02-02ER45972
  • DOI: 10.2172/838992 | External Link
  • Office of Scientific & Technical Information Report Number: 838992
  • Archival Resource Key: ark:/67531/metadc781454

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Office of Scientific & Technical Information Technical Reports

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  • April 22, 2005

Added to The UNT Digital Library

  • Dec. 3, 2015, 9:30 a.m.

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  • Aug. 5, 2016, 8:41 p.m.

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Pantelides, Sokrates T. Computational Materials Science Network Team on ''Excited states and response functions'', report, April 22, 2005; United States. (digital.library.unt.edu/ark:/67531/metadc781454/: accessed October 18, 2017), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.