Thomas Olsen

Danish Technical University

Automated search for 2D magnets and topological insulators

We a present a general methodology for obtaining critical temperatures for magnetic order in 2D materials from first principles calculations. The approach is applied to 160.000 materials form the Inorganic Crystal Structure Database and Crystallography Open Database where and use a geometric descriptor to extract materials that are exfoliable into 2D derivatives. Magnetic materials are identified from density functional theory calculations and we find 85 ferromagnetic and 61 antiferromagnetic 2D materials that could potentially be exfoliated directly from known bulk materials. In a similar fashion, Berry phase calculations are applied to extract Z2 indices, Chern numbers, and mirror Chern numbers of 3331 2D systems including both experimentally known and hypothetical 2D materials. The influence of interactions are discussed for the most interesting candidates.

Zoom link: https://ucph-ku.zoom.us/j/66299519490?pwd=cHlLS0pjYVRSQit2SW1NNFhHb0VBQT09

Zoom password: NielsBohr