Prediction of induced magnetism in 2D Ti2C based MXenes by manipulating the mixed surface functionalization and metal substitution computed by xTB model Hamiltonian of the DFTB method

Abstract

We employed the recently developed density functional tight binding (DFTB) method's Hamiltonian, GFN1-xTB, for modeling the mixed termination in Ti2C MXenes, namely three types of termination by combining –O and –OH, –O and –F, and –F and –OH.