Inverse Jahn-Teller transition in bimetallic oxalates.
Because of the competition between the spin-orbit coupling and the Jahn-Teller (JT) energies in Fe(II)Fe(III) bimetallic oxalates, we theoretically predict that an undistorted phase with C3 symmetry about each Fe site may be recovered at low temperatures. Both lower and upper JT transitions bracketing the ferrimagnetic transition temperature Tc are predicted for compounds that exhibit magnetic compensation. Comparisons with recent measurements and first-principles calculations provide strong evidence for the inverse JT transition below Tc.
Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831-6065, USA.
Randy S
RS
Fishman
Satoshi
S
Okamoto
Fernando A
FA
Reboredo