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TT: Fachverband Tiefe Temperaturen

TT 51: Correlated Electrons: General Theory 1

TT 51.4: Vortrag

Donnerstag, 14. März 2013, 10:15–10:30, H6

Calculation of total energies and forces in correlated materials — •Ivan Leonov¹, Vladimir I. Anisimov², and Dieter Vollhardt¹ — ¹Theoretical Physics III, Center for Electronic Correlations and Magnetism, University of Augsburg, Germany — ²Institute of Metal Physics, Yekaterinburg, Russia

We present a computational scheme for the investigation of complex materials with strongly interacting electrons 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 with the linear response formalism regarding atomic displacements [1,2]. We employ this approach to compute the equilibrium crystal structure and phase stability of several correlated electron materials, such as elemental hydrogen, SrVO₃, and KCuF₃. We find an excellent agreement between the results for the equilibrium atomic positions in these materials obtained from calculation of total energy and forces, respectively. The approach presented here allows one to study the structural properties of materials with strongly correlated electrons such as lattice instabilities observed at correlation induced metal-insulator phase transitions from first principles.
[1] I. Leonov et al., Phys. Rev. Lett. 101, 096405 (2008)
[2] I. Leonov et al., Phys. Rev. B 81, 075109 (2010).