Figure 5. DFT-LDA theory.

(Top) Calculated deviations of the out-of-plane interatomic distances from the bulk values. Open and full circles refer respectively to the AFM and FM phase. The positions of the 5 topmost atomic planes are significantly modified: Rh planes undergo a compressive displacement (negative shift) while for Fe planes is expansive (positive shift). (Bottom) Spin density distribution of a relaxed FeRh slab. Grey and red spheres identify Rh and Fe atoms, aligned with the top panel, respectively. The FM surface layer involves the first 5 atomic plane while deeper planes behave as in the bulk, remaining in the AFM phase.