A structure map for AB<sub>2</sub> type 2D materials using high-throughput DFT calculations
Masahiro Fukuda, Jingning Zhang, Yung-Ting Lee, Taisuke Ozaki
Abstract
A structure map for AB<sub>2</sub> type monolayers of 3844 compounds is constructed by high-throughput DFT calculations with the symmetry-unconstrained geometry optimizations starting from ferromagnetic 1T, 1H and planar structures as initial states.
Topics & Concepts
ThroughputType (biology)PlanarFerromagnetismMonolayerSymmetry (geometry)Density functional theoryMaterials scienceCondensed matter physicsCrystallographyPhysicsGeometryComputational chemistryComputer scienceNanotechnologyChemistryMathematicsGeologyComputer graphics (images)TelecommunicationsWirelessPaleontology2D Materials and ApplicationsMXene and MAX Phase MaterialsGraphene research and applications