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

Abstract

To design a compensated half metal (CHM), the substitution of Fe by Cr in the insulating antiferromagnetic FeF 2 compound is simulated by using first-principles calculations. The resultant compound Fe 0.5 Cr 0.5 F 2 crystallizes in orthorhombic Cmmm (No. 65) symmetry À and the AFM state (with antiparallel spins of Cr 2þ and Fe 2þ ) 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.

Point‐Defect‐Induced Half Metal in CrCl3 Monolayer

“…Our calculations indicated that for the selected U values, the main conclusions are consistent. Therefore, we choose the results from U Cr = 5.0 eV for discussion which is a typical value for 3d electrons . The results from other U values are provided in the supporting(Table S1 and Figure S1 and S2).…”

“…To achieve half metallic quantum state, a point defect with Cr vacancy is simulated. In fact, an insulator(semiconductor) to HM transition by band engineering is a new route to realize 100% spin polarization . To this end, several methods have been carried out.…”

“…Wu et al reported an interesting transition from a high spin (HS) antiferromagnetic insulator to an intermediate‐spin (IS) ferromagnetic HM in layered cobaltate Sr 2 CoO 3 F, by a pressure of 5.4 GPa . In previous studies of the authorś, uniaxial pressure and antisite defects are also found to be useful to turn off the small band gap in one spin channel meanwhile maintaining the large one in the other, realizing half metallic character.…”