A first-principles study of the magnetic behavior of the compound Cu2(OH)3Br

The copper compound Cu2(OH)3Br has relatively few experimental studies, and, to the best of our knowledge, this material has not been approached from first principles before. Previous experimental work on the isostructural compound Cu2(OH)3Cl has demonstrated an interesting frustrated magnetic phase below the Neel temperature. Furthermore, upon substitution of the halogen ion, the Neel temperature was shown to grow with increasing halogen ion size for Cu2(OH)3Cl, Cu2(OH)3Br, and Cu2(OH)3I, possibly providing insight into the superexchange mechanism in this material. In this talk, we present the results of our first principles calculations on the compound Cu2(OH)3Br. We discuss the magnetic phase; in particular, we find the exchange constants and elucidate the interplay between magnetism and orbital configuration.