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Published in 2020 at "Computational Materials Science"
DOI: 10.1016/j.commatsci.2020.109852
Abstract: Abstract In this paper, a new two-dimensional antiferromagnetic material, 2D pyrite, was reported, which exhibited a completely planar pentagonal structure. Pentagonal FeS2 were revealed by the first-principles calculation with GGA + U (Ueff = 2 eV) method and proved excellent…
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Keywords:
novel antiferromagnetic;
semiconductor;
two dimensional;
semiconductor hidden ... See more keywords