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Title: Self-interaction correction in multiple scattering theory: application to transition metal oxides

Abstract

We apply to transition metal monoxides the self-interaction corrected (SIC) local spin density (LSD) approximation, implemented locally in the multiple scattering theory within the Korringa-Kohn-Rostoker (KKR) band structure method. The calculated electronic structure and in particular magnetic moments and energy gaps are discussed in reference to the earlier SIC results obtained within the LMTO-ASA band structure method, involving transformations between Bloch and Wannier representations to solve the eigenvalue problem and calculate the SIC charge and potential. Since the KKR can be easily extended to treat disordered alloys, by invoking the coherent potential approximation (CPA), in this paper we compare the CPA approach and supercell calculations to study the electronic structure of NiO with cation vacancies.

Authors:
 [1];  [2];  [3];  [4];  [2];  [2];  [5]
  1. ORNL
  2. Daresbury Laboratory, UK
  3. Max Planck Institute of Microstructure Physics
  4. Ludwig-Maximilian University
  5. Martin-Luther University Halle-Wittenberg
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
979084
DOE Contract Number:  
DE-AC05-00OR22725
Resource Type:
Journal Article
Journal Name:
Journal of Physics: Condensed Matter
Additional Journal Information:
Journal Volume: 21; Journal Issue: 4
Country of Publication:
United States
Language:
English
Subject:
self interaction corrections; transition metal oxides

Citation Formats

Daene, Markus W, Lueders, Martin, Ernst, Arthur, Diemo, Koedderitzsch, Temmerman, Walter M, Szotek, Zdzislawa, and Wolfam, Hergert. Self-interaction correction in multiple scattering theory: application to transition metal oxides. United States: N. p., 2009. Web. doi:10.1088/0953-8984/21/4/045604.
Daene, Markus W, Lueders, Martin, Ernst, Arthur, Diemo, Koedderitzsch, Temmerman, Walter M, Szotek, Zdzislawa, & Wolfam, Hergert. Self-interaction correction in multiple scattering theory: application to transition metal oxides. United States. https://doi.org/10.1088/0953-8984/21/4/045604
Daene, Markus W, Lueders, Martin, Ernst, Arthur, Diemo, Koedderitzsch, Temmerman, Walter M, Szotek, Zdzislawa, and Wolfam, Hergert. 2009. "Self-interaction correction in multiple scattering theory: application to transition metal oxides". United States. https://doi.org/10.1088/0953-8984/21/4/045604.
@article{osti_979084,
title = {Self-interaction correction in multiple scattering theory: application to transition metal oxides},
author = {Daene, Markus W and Lueders, Martin and Ernst, Arthur and Diemo, Koedderitzsch and Temmerman, Walter M and Szotek, Zdzislawa and Wolfam, Hergert},
abstractNote = {We apply to transition metal monoxides the self-interaction corrected (SIC) local spin density (LSD) approximation, implemented locally in the multiple scattering theory within the Korringa-Kohn-Rostoker (KKR) band structure method. The calculated electronic structure and in particular magnetic moments and energy gaps are discussed in reference to the earlier SIC results obtained within the LMTO-ASA band structure method, involving transformations between Bloch and Wannier representations to solve the eigenvalue problem and calculate the SIC charge and potential. Since the KKR can be easily extended to treat disordered alloys, by invoking the coherent potential approximation (CPA), in this paper we compare the CPA approach and supercell calculations to study the electronic structure of NiO with cation vacancies.},
doi = {10.1088/0953-8984/21/4/045604},
url = {https://www.osti.gov/biblio/979084}, journal = {Journal of Physics: Condensed Matter},
number = 4,
volume = 21,
place = {United States},
year = {Thu Jan 01 00:00:00 EST 2009},
month = {Thu Jan 01 00:00:00 EST 2009}
}