We overview the capability of the pseudo-SIC -a self-interaction-free density-functional approach- to explore the electronic and magnetic properties of cuprates. We consider the relevant test cases of CuO, GeCuO3, and YBa2Cu3O6, and give evidence that this approach provides a description in qualitatively improved agreement with the experiments. (c) 2006 Elsevier B.V. All rights reserved.
Self-interaction-free density-functional band theory for magnetic cuprates
FILIPPETTI, ALESSIO;FIORENTINI, VINCENZO
2007-01-01
Abstract
We overview the capability of the pseudo-SIC -a self-interaction-free density-functional approach- to explore the electronic and magnetic properties of cuprates. We consider the relevant test cases of CuO, GeCuO3, and YBa2Cu3O6, and give evidence that this approach provides a description in qualitatively improved agreement with the experiments. (c) 2006 Elsevier B.V. All rights reserved.
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