Phys. Rev. Lett. 101, 266405 (2008) [4 pages]Mechanism for Orbital Ordering in KCuF3Received 18 August 2008; published 31 December 2008 The Mott insulating perovskite KCuF3 is considered the archetype of an orbitally ordered system. By using the local-density approximation+dynamical mean-field theory method, we investigate the mechanism for orbital ordering in this material. We show that the purely electronic Kugel-Khomskii superexchange mechanism alone leads to a remarkably large transition temperature of TKK∼350 K. However, orbital order is experimentally believed to persist to at least 800 K. Thus, Jahn-Teller distortions are essential for stabilizing orbital order at such high temperatures. © 2008 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevLett.101.266405
DOI:
10.1103/PhysRevLett.101.266405
PACS:
71.10.Fd, 71.10.Hf, 71.27.+a
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