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

Journal Article · Thu Jan 01 00:00:00 EST 2009 · Journal of Physics: Condensed Matter

DOI:https://doi.org/10.1088/0953-8984/21/4/045604· OSTI ID:979084

Daene, Markus W ^[1]; Lueders, Martin ^[2]; Ernst, Arthur ^[3]; Diemo, Koedderitzsch ^[4]; Temmerman, Walter M ^[2]; Szotek, Zdzislawa ^[2]; Wolfam, Hergert ^[5]

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1. ORNL
2. Daresbury Laboratory, UK
3. Max Planck Institute of Microstructure Physics
4. Ludwig-Maximilian University
5. Martin-Luther University Halle-Wittenberg

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.

• Research Organization: Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
• Sponsoring Organization: USDOE Office of Science (SC)
• DOE Contract Number: DE-AC05-00OR22725
• OSTI ID: 979084
• Journal Information: Journal of Physics: Condensed Matter, Vol. 21, Issue 4
• Country of Publication: United States
• Language: English

Related Subjects

self interaction corrections
transition metal oxides