Magnetic and electronic structure calculations of antiferromagnetic Mn2As

Abstract Magnetic and electronic structure calculations are performed for Mn 2 As with antiferromagnetic (AFM), ferromagnetic (FM), and ferrimagnetic (FIM) spin ordering, using the full-potential linearized augmented plane-wave (FLAPW) method based on the generalized gradient approximation (GGA). It is shown that AFM is the magnetic ground state of Mn 2 As, which is in agreement with the experimental observations. At a low temperature (0 K), AFM–FIM transition is also predicted which is consistent with the previous predictions. The ground state stability of the magnetic structure of Mn 2 As is attributed to the nearest Mn (I) and Mn (II) antiferromagnetic interaction. The calculated magnetic moment of Mn (II) 3.44 μ B is found to be in good agreement with the neutron diffraction experiment 3.50 μ B while there is a disagreement for the magnetic moment of Mn (I). The different magnetic moments are reflected in the electronic structures of Mn 2 As and the exchange splitting between Mn atoms is shown to be an intra-atomic effect.