Uniaxial pressure induced compensated half metal in Cr‐substituted iron(II) fluoride

To design a compensated half metal (CHM), the substitution of Fe by Cr in the insulating antiferromagnetic FeF₂ compound is simulated by using first‐principles calculations. The resultant compound Fe_0.5Cr_0.5F₂ crystallizes in orthorhombic Cmmm (No. 65) symmetry − and the AFM state (with antiparallel spins of Cr²⁺ and Fe²⁺) is favored. However, to realize half metallic character, uniaxial pressure (2.02 GPa along z axis) is critical. The magnetic ordering temperature calculated from mean field theory indicates that the obtained CHM could be utilized at room temperature.