Structural relaxation due to electronic correlations in the paramagnetic insulator KCuF3.
نویسندگان
چکیده
A computational scheme for the investigation of complex materials with strongly interacting electrons is formulated which is able to treat atomic displacements, and hence structural relaxation, caused by electronic correlations. It combines ab initio band structure and dynamical mean-field theory and is implemented in terms of plane-wave pseudopotentials. The equilibrium Jahn-Teller distortion and antiferro-orbital order found for paramagnetic KCuF3 agree well with experiment.
منابع مشابه
Computation of correlation-induced atomic displacements and structural transformations in paramagnetic KCuF3 and LaMnO3
I. Leonov,1 Dm. Korotin,2 N. Binggeli,3 V. I. Anisimov,2 and D. Vollhardt1 1Theoretical Physics III, Center for Electronic Correlations and Magnetism, Institute of Physics, University of Augsburg, Augsburg 86135, Germany 2Institute of Metal Physics, S. Kovalevskoy Street 18, 620219 Yekaterinburg GSP-170, Russia 3Abdus Salam International Center for Theoretical Physics, INFM-CNR Democritos Natio...
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ورودعنوان ژورنال:
- Physical review letters
دوره 101 9 شماره
صفحات -
تاریخ انتشار 2008