First-principles calculation of atomic forces and structural distortions in strongly correlated materials.
We introduce a novel computational approach for the investigation of complex correlated electron materials which makes it possible to evaluate interatomic forces and, thereby, determine atomic displacements and structural transformations induced by electronic correlations. It combines ab initio band structure and dynamical mean-field theory and is implemented with the linear-response formalism regarding atomic displacements. We apply this new technique to explore structural transitions of prototypical correlated systems such as elemental hydrogen, SrVO3, and KCuF3.
Theoretical Physics III, Center for Electronic Correlations and Magnetism, Institute of Physics, University of Augsburg, 86135 Augsburg, Germany.
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I
Leonov
Institute of Metal Physics, S. Kovalevskaya Street 18, 620219, Yekaterinburg GSP-170, Russia and Ural Federal University, 620002 Yekaterinburg, Russia.
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Anisimov
Theoretical Physics III, Center for Electronic Correlations and Magnetism, Institute of Physics, University of Augsburg, 86135 Augsburg, Germany.
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Vollhardt