Electronic structure and anisotropic chemical bonding in TiNF from ab initio study

► Original approach of TiNF structure for addressing the electronic band structure. ► Based on anatase, two different ordering scheme models with geometry optimization. ► New structures obeying the group→subgroup relationships with Imm2 ground state from energy. ► In the ground state TiNF is found semi-conducting with similar density of states to anatase TiO2. ► Chemical bonding differentiated between covalent like Ti-N and ionic Ti-F.