Dresden 2020 – wissenschaftliches Programm

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HL: Fachverband Halbleiterphysik

HL 11: Frontiers in Electronic-Structure Theory - Focus on Electron-Phonon Interactions I (joint session O/CPP/DS/HL)

HL 11.5: Vortrag

Montag, 16. März 2020, 11:45–12:00, GER 38

Band structure of semiconductors and insulators from Koopmans-compliant functionals — •Riccardo De Gennaro1, Nicola Colonna2, and Nicola Marzari11Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, 1015 Lausanne, Switzerland — 2Laboratory for Neutron Scattering and Imaging (LNS), Paul Scherrer Institute, 5232 Villigen, Switzerland

Koopmans-compliant functionals provide a novel orbital-density-dependent framework for an accurate evaluation of spectral properties, obtained imposing a generalized piecewise-linearity condition on the total energy of the system with respect to the occupation of each orbital. In crystalline materials, due to the orbital-density-dependent nature of the functionals, minimization of the total energy leads to a ground-state set of variational orbitals that are localized and break the periodicity of the underlying lattice. Despite that, thanks to the Wannier-like character of the variational orbitals, we show that the Bloch symmetry is still preserved and it is possible to describe the electronic energies through a band structure picture. In this talk I will present results for some benchmark semiconductors and insulators, obtained by unfolding the electronic bands obtained with Gamma-point-only calculations.

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DPG-Physik > DPG-Verhandlungen > 2020 > Dresden