Mazurenko Vladimir V, Valentyuk Maria V, Stern Raivo, Tsirlin Alexander A
Theoretical Physics and Applied Mathematics Department, Ural Federal University, 620002 Ekaterinburg, Russia.
Theoretical Physics and Applied Mathematics Department, Ural Federal University, 620002 Ekaterinburg, Russia and Institute of Theoretical Physics, University of Hamburg, Jungiusstraße 9, 20355 Hamburg, Germany.
Phys Rev Lett. 2014 Mar 14;112(10):107202. doi: 10.1103/PhysRevLett.112.107202. Epub 2014 Mar 10.
Han purple (BaCuSi2O6) is not only an ancient pigment, but also a valuable model material for studying Bose-Einstein condensation of magnons in high magnetic fields. Using precise low-temperature structural data and extensive density-functional calculations, we elucidate magnetic couplings in this compound. The resulting magnetic model comprises two types of nonequivalent spin dimers, in excellent agreement with the Cu63,65 nuclear magnetic resonance data. We further argue that leading interdimer couplings connect the upper site of one dimer to the bottom site of the contiguous dimer, and not the upper-to-upper and bottom-to-bottom sites, as assumed previously. This finding is verified by inelastic neutron scattering data and implies the lack of frustration between the layers of spin dimers in BaCuSi2O6, thus challenging existing theories of the two-dimensional-like Bose-Einstein condensation of magnons in this compound.
