1208.1624 (S. V. Streltsov et al.)

Interplay between lattice, orbital, and magnetic degrees of freedom in
the chain-polymer Cu(II) breathing crystals    [PDF]

S. V. Streltsov, M. V. Petrova, V. A. Morozov, G. V. Romanenko, V. I. Anisimov, N. N. Lukzen

The chain-polymer Cu(II) "breathing crystals" C$_{21}$H$_{19}$CuF$_{12}$N$_4$O$_6$ were studied using the X-ray diffraction and ab initio band structure calculations. We show that the crystal structure modification at T=146 K, associated with the spin crossover transition, induces dramatic changes in the occupation of the Cu $e_g$ sub-shell in half of the Cu sites. This in turn results in the switch of the magnetic interaction sign in accordance with the Goodenough-Kanamori-Andersen theory of the coupling between the orbital and spin degrees of freedom.

View original: http://arxiv.org/abs/1208.1624