Journal Article

PreJuSER-3491

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Mechanism for Orbital Ordering in KCuF3

Pavarini, E.FZJ* ; Koch, E.FZJ* ; Lichtenstein, A. I.

2008
APS College Park, Md.

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Please use a persistent id in citations: doi:10.1103/PhysRevLett.101.266405

Abstract: 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 T-KK similar to 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.

Keyword(s): J

Note: Record converted from VDB: 12.11.2012

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Contributing Institute(s):

1. Quanten-Theorie der Materialien (IFF-1)
2. Quanten-Theorie der Materialien (IAS-1)
3. Jülich-Aachen Research Alliance - Fundamentals of Future Information Technology (JARA-FIT)
4. Theoretische Nanoelektronik (IAS-3)
5. Theorie der Strukturbildung (IFF-3)

Research Program(s):

1. Grundlagen für zukünftige Informationstechnologien (P42)

Appears in the scientific report 2008
Notes: Nachtrag

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