Dresden 2009 – wissenschaftliches Programm

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HL: Fachverband Halbleiterphysik

HL 19: Theory of electronic structure

HL 19.1: Vortrag

Dienstag, 24. März 2009, 12:30–12:45, BEY 81

Phonons in strongly correlated materials from Hubbard-corrected density-functional-perturbation theory — Andrea Floris^1,2, Matteo Cococcioni³, •Eberhard K. U. Gross^1,2, and Stefano de Gironcoli⁴ — ¹Institut für Theoretische Physik, Freie Universität Berlin, Arnimallee 14, D-14195 Berlin, Germany — ²ETSF, European Theoretical Spectroscopy Facility — ³Department of Chemical Engineering and Materials Science, University of Minnesota, Minneapolis MN 55455B — ⁴Scuola Internazionale Superiore di Studi Avanzati (SISSA), I-34014 Trieste, Italy and INFM DEMOCRITOS National Simulation Center, I-34014 Trieste, Italy

In this contribution, the density functional perturbation theory is extended to compute the vibrational frequencies of strongly correlated systems whose ground state electronic properties are well reproduced within the DFT+U approach. The formalism, extended to both norm-conserving and Vanderbilt ultrasoft pseudo-potentials, allows to compute phonon frequencies with a computational cost that is independent from the q-vector, thus permitting the efficient exploration of the entire Brillouin zone. The main features of the implementation [1] , as the correction to the perturbed self-consistent potential and to the dynamical matrix due to the inclusion of the Hubbard U term, will be discussed along with several applications.

1. QUANTUM ESPRESSO code: http://www.quantum-espresso.org/