Magnetic structures and half-metallicity at zincblende ferromagnetic/antiferromagnetic interfaces: Role of tetragonal distortions

Abstract In our search for half-metallic exchange bias interfaces, we determined magnetic structures at ferromagnetic (FM)/antiferromagnetic (AFM) interfaces in zincblende transition–metal chalcogenides, CrSe/MnSe and CrTe/MnTe, by means of the first principles full-potential linearized augmented plane-wave method, including the effect of a tetragonal distortion that may be induced in epitaxial growth. The tetragonal distortion with c / a 1 in both MnSe and MnTe is found to prefer the uncompensated AFM interface while that with c / a > 1 , the compensated AFM interface. With the uncompensated AFM interface, an antiparallel alignment of the Cr and Mn moments induces an excellent half-metallicity at the interface even when the tetragonal distortion is included.