In silico CrNF, a half-metallic ferromagnetic nitride–fluoride mimicking CrO2

Abstract Isoelectronic with CrO 2 , CrNF is proposed in silico based on rutile derived structures with DFT computations. The ground state structure defined from cohesive energies is of MgUO 4 -type, characterized by short covalent Cr–N and long ionic Cr–F distances. Like CrO 2 it is a half-metallic ferromagnet with M =2 μ B /FU integer magnetization with reduced band gap at minority spins. Major difference of magnetic response to pressure characterizes CrNF as a soft ferromagnet versus hard magnetic CrO 2 . The chemical bonding properties point to prevailing covalent Cr–N versus ionic Cr–F bonding. Different synthesis routes are examined.