Interplay between structural, electronic, and magnetic degrees of freedom in Sr(3)Cr(2)O(8).
We present a theoretical investigation of the orbital ordering occurring in Sr(3)Cr(2)O(8) based on density functional theory calculations. We demonstrate that the strong electron correlation arising within the Cr-3d shell can clearly explain both the phase transition leading to the stabilization of its monoclinic C2/c space-group symmetry and its spin-singlet magnetic ground state. The relevance of the electronic structure determined theoretically is further established by comparison to high-resolution electron energy loss spectroscopy measurements.
Radtke
G
G
IM2NP, UMR 6242 CNRS, Faculté des Sciences de Saint-Jérôme, Case 262, 13397 Marseille cedex 20, France. guillaume.radtke@im2np.fr
Saúl
A
A
Dabkowska
H A
HA
Luke
G M
GM
Botton
G A
GA