Occupation matrix control of d- and f-electron localisations using DFT + U
Author:
Affiliation:
1. School of Chemistry and CRANN
2. Trinity College Dublin
3. Dublin 2, Ireland
Abstract
A methodology for controlling the site and orbital localisation of d- and f-states applied to TiO2 and CeO2 using DFT + U.
Publisher
Royal Society of Chemistry (RSC)
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://pubs.rsc.org/en/content/articlepdf/2014/CP/C4CP01083C
Reference72 articles.
1. Electronic structure of NiO: Correlation and band effects
2. Band theory and Mott insulators: HubbardUinstead of StonerI
3. Density-functional theory and NiO photoemission spectra
4. Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study
5. Electronic Structure and Elastic Properties of Strongly Correlated Metal Oxides from First Principles: LSDA + U, SIC-LSDA and EELS Study of UO2 and NiO
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