This title appears in the Scientific Report :
2010
Please use the identifier:
http://dx.doi.org/10.1103/PhysRevLett.104.086402 in citations.
Please use the identifier: http://hdl.handle.net/2128/7262 in citations.
Origin of Jahn-Teller distortion and orbital-order in LaMnO3
Origin of Jahn-Teller distortion and orbital-order in LaMnO3
The origin of the cooperative Jahn-Teller distortion and orbital order in LaMnO3 is central to the physics of the manganites. The question is complicated by the simultaneous presence of tetragonal and GdFeO3-type distortions and the strong Hund's rule coupling between e(g) and t(2g) electrons....
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Personal Name(s): | Pavarini, E. |
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Koch, E. | |
Contributing Institute: |
Theoretische Nanoelektronik; IAS-3 JARA - HPC; JARA-HPC Theorie der Strukturbildung; IFF-3 |
Published in: | Physical review letters, 104 (2010) S. 086402 |
Imprint: |
College Park, Md.
APS
2010
|
Physical Description: |
086402 |
DOI: |
10.1103/PhysRevLett.104.086402 |
Document Type: |
Journal Article |
Research Program: |
Grundlagen für zukünftige Informationstechnologien |
Series Title: |
Physical Review Letters
104 |
Subject (ZB): | |
Link: |
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Publikationsportal JuSER |
Please use the identifier: http://hdl.handle.net/2128/7262 in citations.
The origin of the cooperative Jahn-Teller distortion and orbital order in LaMnO3 is central to the physics of the manganites. The question is complicated by the simultaneous presence of tetragonal and GdFeO3-type distortions and the strong Hund's rule coupling between e(g) and t(2g) electrons. To clarify the situation we calculate the transition temperature for the Kugel-Khomskii superexchange mechanism by using the local density approximation + dynamical mean-field method, and disentangle the effects of superexchange from those of lattice distortions. We find that superexchange alone would yield T-KK similar to 650 K. The tetragonal and GdFeO3-type distortions, however, reduce T-KK to similar to 550 K. Thus electron-phonon coupling is essential to explain the persistence of local Jahn-Teller distortions to greater than or similar to 1150 K and to reproduce the occupied orbital deduced from neutron scattering. |