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