Phonons in strongly correlated materials from Hubbard-corrected density-functional-perturbation theory

ORAL

Abstract

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

Authors

  • Andrea Floris

    Institut f\"ur Theoretische Physik, Freie Universit\"at Berlin, Germany and European Theoretical Spectroscopy Facility (ETSF)

  • Matteo Cococcioni

    Department of Chemical Engineering and Materials Science, University of Minnesota, Minneapolis, USA, Chemical Engineering and Materials Science Department, University of Minnesota, Minneapolis, MN 55455, USA, Chemical Engineering and Materials Science, University of Minnesota

  • Eberhard Gross

    Institut f{\"u}r Theoretische Physik, Freie Universit{\"a}t Berlin, Germany and European Theoretical Spectroscopy Facility (ETSF), Department of Physiks, Free University of Berlin

  • Stefano de Gironcoli

    SISSA, I-34014 Trieste and DEMOCRITOS I-34014 Trieste, Scuola Internazionale Superiore di Studi Avanzati (SISSA) and INFM DEMOCRITOS National Simulation Center, I-34014 Trieste, Italy