Incommensurate magnetic ordering in CrB 2 .

Incommensurate magnetism in CrB 2 is studied in terms of a spin model based on density functional theory calculations. Heisenberg exchange interactions derived from the paramagnetic phase using the disordered local moment (DLM) theory show significant differences compared with those resulting from the treatment of the material as a ferromagnet; of these two methods, the DLM theory is found to give a significantly more realistic description. We calculate strongly ferromagnetic interactions between Cr planes but largely frustrated interactions within Cr planes. Although we find that the ground state ordering vector is sensitive to exchange interactions over a large number of neighbour shells, the q -vector of the incommensurate spin spiral state is satisfactorily reproduced by the theory (0.213 compared with the known ordering vector0.285×(2π)/(a/2)along Γ-K). The strong geometric frustration of the exchange interactions causes a rather low Néel temperature (about 97 K), also in good agreement with experiment.