Electronic and Magnetic Properties of Ordered Double Transition-Metal MXenes: Ti₂MC₂T₂ (M = Cr, Mo, and W; T = F, O, OH, and Cl).

ABSTRACT: Here, we use a GFN-xTB (Geometries, Frequencies, and Noncovalent interactions Tight Binding) Hamiltonian of the density functional tight binding (DFTB) method to study the structural, electronic, and magnetic properties of Ti₂MC₂ (M = Cr, Mo, and W) and Ti₂MC₂T₂ (T = -F, -O, -OH, and -Cl). By investigating the magnetic ordering, we found that the bare, F, -OH, and Cl-terminated Ti₂MC₂ MXenes prefer an antiferromagnetic (AFM) alignment and show a metallic character. However, the magnetism is suppressed by O termination. This result suggests that magnetism can be enhanced in the presence of F-, OH-, and Cl-surface functional groups. We also investigated the Ti and M vacancy defects. We remark that the M-defect maint

SUBMITTER: Sakhraoui T 

PROVIDER: S-EPMC12631683 | biostudies-literature | 2025 Nov

REPOSITORIES: biostudies-literature