Phonons from density-functional perturbation theory using the all-electron full-potential linearized augmented plane-wave method FLEUR *

Electronic Structure, vol. 6, pp. 017001

Abstract

Abstract Phonons are quantized vibrations of a crystal lattice that play a crucial role in understanding many properties of solids. Density functional theory provides a state-of-the-art computational approach to lattice vibrations from first-principles. We present a successful software implementation for calculating phonons in the harmonic approximation, employing density-functional perturbation theory within the framework of the full-potential linearized augmented plane-wave method as implemented in the electronic structure package FLEUR. The implementation, which involves the Sternheimer equation for the linear response of the wave function, charge density, and potential with respect to infinitesimal atomic displacements, as well as the setup of the dynamical matrix, is presented and the specifics due to the muffin-tin sphere centered linearized augmented plane-wave basis-set and the all-electron nature are discussed. As a test, we calculate the phonon dispersion of several solids including an insulator, a semiconductor as well as several metals. The latter are comprised of magnetic, simple, and transition metals. The results are validated on the basis of phonon dispersions calculated using the finite displacement approach in conjunction with the FLEUR code and the phonopy package, as well as by some experimental results. An excellent agreement is obtained.

Authors 8

1. Christian-Roman Gerhorst corresponding

   Forschungszentrum Jülich · Jülich Aachen Research Alliance

   Affiliation as printed

   Peter Grünberg Institute and Institute for Advanced Simulation, Forschungszentrum Jülich and JARA, 52425 Jülich, Germany

2. Alexander Neukirchen corresponding Aachen Physics Department

   Forschungszentrum Jülich · Jülich Aachen Research Alliance · RWTH Aachen University

   Affiliation as printed

   Peter Grünberg Institute and Institute for Advanced Simulation, Forschungszentrum Jülich and JARA, 52425 Jülich, Germany

   Physics Department, RWTH-Aachen University, 52062 Aachen, Germany

3. Daniel Aaron Klüppelberg

   Forschungszentrum Jülich · Jülich Aachen Research Alliance

   Affiliation as printed

   Peter Grünberg Institute and Institute for Advanced Simulation, Forschungszentrum Jülich and JARA, 52425 Jülich, Germany

4. Gustav Bihlmayer

   Forschungszentrum Jülich · Jülich Aachen Research Alliance

   Affiliation as printed

   Peter Grünberg Institute and Institute for Advanced Simulation, Forschungszentrum Jülich and JARA, 52425 Jülich, Germany

5. Markus Betzinger

   Forschungszentrum Jülich · Jülich Aachen Research Alliance

   Affiliation as printed

   Peter Grünberg Institute and Institute for Advanced Simulation, Forschungszentrum Jülich and JARA, 52425 Jülich, Germany

6. Gregor Michalicek

   Forschungszentrum Jülich · Jülich Aachen Research Alliance

   Affiliation as printed

   Peter Grünberg Institute and Institute for Advanced Simulation, Forschungszentrum Jülich and JARA, 52425 Jülich, Germany

7. Daniel Wortmann

   Forschungszentrum Jülich · Jülich Aachen Research Alliance

   Affiliation as printed

   Peter Grünberg Institute and Institute for Advanced Simulation, Forschungszentrum Jülich and JARA, 52425 Jülich, Germany

8. Stefan Blügel

   Forschungszentrum Jülich · Jülich Aachen Research Alliance

   Affiliation as printed

   Peter Grünberg Institute and Institute for Advanced Simulation, Forschungszentrum Jülich and JARA, 52425 Jülich, Germany