Insights into regularity of 2D 3d transition metal monocarbides formation

@article{Larionov2020InsightsIR,
  title={Insights into regularity of 2D 3d transition metal monocarbides formation},
  author={Konstantin V. Larionov and Gotthard Seifert and Pavel B. Sorokin},
  journal={arXiv: Materials Science},
  year={2020}
}
Recently several theoretical predictions were made about 2D planar FeC, CoC, NiC, and CuC while their bulk phases still remain unknown. Here, we present generalization of 2D family of 3d transition metal monocarbides (TMC) by searching their stable configurations with DFT methods and evolutionary algorithm. It is found that in the TMC row (TM = Sc-Cu) a tendency of 3D rocksalt phase formation is monotonously interchanging by 2D phase appearance, namely planar orthorhombic TMC characterized by… 
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