The electronic structure and numerous magnetic properties of MnBi magnetic systems are investigated using local spin density approximation (LSDA) with on-cite Coulomb correlations $(\mathrm{LSDA}+U)$ included. We show that the inclusion of Coulomb correlations provides a much better description of equilibrium magnetic moments on Mn atoms as well as the magnetic anisotropy energy behavior with temperature and magneto-optical effects. We found that the inversion of the anisotropic pairwise exchange interaction between Bi atoms is responsible for the observed spin reorientation transition at 90 K. This interaction appears as a result of strong spin orbit coupling on Bi atoms, large magnetic moments on Mn atoms, significant $p\text{−}d$ hybridization between Mn and Bi atoms, and it depends strongly on lattice constants (anisotropic Bi-Bi exchange striction). A better agreement with the magneto-optical Kerr measurements at higher energies is obtained. We also present the detailed investigation of the Fermi surface, the de Haas–van Alphen effect, and the x-ray magnetic circular dichroism in MnBi.

• Received 18 April 2014
• Revised 16 July 2014

DOI:https://doi.org/10.1103/PhysRevB.90.054404