Theoretical prediction of a two-dimensional intrinsic double-metal ferromagnetic semiconductor MnCoO4

Abstract

A two-dimensional double-metal oxide MnCoO4 was predicted to be an intrinsic ferromagnetic semiconductor by using density functional theory. The low cleavage energy 0.36 J·m−2, which is similar to that of graphene, indicates that it can be easily exfoliated. The bulk structure has an antiferromagnetic ground state while the ferromagnetic configuration is the ground state against two antiferromagnetic and three ferrimagnetic configurations in the two-dimensional structure. The spin flip gaps for valence and conduction bands are 0.41 and 0.10 eV calculated with the HSE06 density functional, which are much larger than the thermal energy at room temperature. The Curie temperature obtained from the Monte Carlo simulation is 40 K. Under 9% tensile strain, the spin flip gaps increase largely so that the spin flip can be suppressed. The direct antiferromagnetic coupling between the Mn and Co atoms reduces largely while the indirect ferromagnetic couplings between two Mn or two Co atoms mediated by the O atoms do not decrease much in the stretched structure. The Curie temperature increases to 230 K, higher than the dry ice temperature. Moreover, phonon dispersion indicates that the MnCoO4 is also stable under the tensile stain. Therefore, two-dimensional MnCoO4 could be a good candidate for low-dimensional spintronics.