We present electronic and magnetic properties of ${\mathrm{CaMnO}}_3$ (CMO) as obtained from ab initio calculations. We identify the preferable magnetic order by means of density functional theory plus Hubbard $U$ calculations and extract the effective exchange parameters $(J_{ij}$'s) using the magnetic force theorem. We find that the effects of geometrical relaxation at the surface as well as the change of crystal field are very strong and are able to influence the lower-energy magnetic configuration. In particular, our analysis reveals that the exchange interaction between the Mn atoms belonging to the surface and the subsurface layers is very sensitive to the structural changes. An earlier study [A. Filippetti and W. E. Pickett, Phys. Rev. Lett. 83, 4184 (1999)] suggested that this coupling is ferromagnetic and gives rise to the spin-flip (SF) process on the surface of CMO. In our work, we confirm their finding for an unrelaxed geometry, but once the structural relaxations are taken into account, this exchange coupling changes its sign. Thus, we suggest that the surface of CMO should have the same $G$-type antiferromagnetic order as in the bulk. Finally, we show that the suggested SF can be induced in the system by introducing an excess of electrons.

• Received 25 October 2016
• Revised 18 January 2017
• Publisher error corrected 1 June 2018

DOI:https://doi.org/10.1103/PhysRevB.95.115120