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Published in 2021 at "npj Computational Materials"
DOI: 10.1038/s41524-021-00631-4
Abstract: We study the microscopic origin of magnetism in suspended and dielectrically embedded CrI 3 monolayer by down-folding minimal generalized Hubbard models from ab initio calculations using the constrained random phase approximation. These models are capable…
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Keywords:
environmental screening;
monolayer;
field effects;
screening ligand ... See more keywords