Electronic Structure and Minimal Models for Flat and Corrugated CuO Monolayers: An Ab Initio Study.

ABSTRACT: CuO atomic thin monolayer (mlCuO) was synthesized recently. Interest in the mlCuO is based on its close relation to CuO2 layers in typical high temperature cuprate superconductors. Here, we present the calculation of the band structure, the density of states and the Fermi surface of the flat mlCuO as well as the corrugated mlCuO within the density functional theory (DFT) in the generalized gradient approximation (GGA). In the flat mlCuO, the Cu-3dx2-y2 band crosses the Fermi level, while the Cu-3dxz,yz hybridized band is located just below it. The corrugation leads to a significant shift of the Cu-3dxz,yz hybridized band down in energy and a degeneracy lifting for the Cu-3dx2-y2 bands. Corrugated mlCuO is more energetically favorable than the flat one. In addition, we compared the electron

SUBMITTER: Slobodchikov AA 

PROVIDER: S-EPMC9862436 | biostudies-literature | 2023 Jan

REPOSITORIES: biostudies-literature