Structural properties, electron localization and magnetic behavior of copper hydroxonitrate: A density functional study

Structural and electronic properties of solid Cu-2(NO3)(OH)(3) are investig ated via first-principle calculations combined with a self-consistent geome try optimization of the atomic positions. The calculated structure is in ve ry good agreement with available X-ray experimental determination. Wt found that for total spin S = 0, each layer containing the Cu atoms has an antif erromagnetic character, resulting from parallel or antiparallel alignment b etween spin densities located on the Cu centers. The implications of these findings on the manifestation of three-dimensional antiferromagnetic order at low temperatures are discussed in connection with experimental work.