Prediction of induced magnetism in 2D Ti${}_2$C based MXene by manipulating the mixed surface functionalization and metal substitution computed by xTB model Hamiltonian of the DFTB method

Taoufik Sakhraoui, František Karlický

We employed the recently developed density functional tight binding (DFTB) method's Hamiltonian, GFN1-xTB, for modeling the mixed termination in Ti${}_2$C MXene, namely three ty…