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Published in 2020 at "Journal of Physical Chemistry C"
DOI: 10.1021/acs.jpcc.0c07762
Abstract: First-principles calculations in the framework of the generalized gradient approximation together with U on-site Coulomb corrections in the GGA + U approach to density functional theory (DFT) are p...
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Keywords:
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interactions impact;
superexchange interactions ... See more keywords