Linear density response function in the projector augmented wave method: Applications to solids, surfaces, and interfaces
Year: 2011
Type: article
Abstract: We present an implementation of the linear density response function within the projector-augmented wave method with applications to the linear optical and dielectric properties of both solids, surfaces, and interfaces. The response function is represented in plane waves while the single-particle eigenstates can be expanded on a real space grid or in atomic-orbital basis for increased efficiency. The exchange-correlation kernel is treated at the level of the adiabatic local density approximation (ALDA) and crystal local field effects are included. The calculated static and dynamical dielectric functions of Si, C, SiC, AlP, and GaAs compare well with previous calculations. While optical properties of semiconductors, in particular excitonic effects, are generally not well described by ALDA, we obtain excellent agreement with experiments for the surface loss function of graphene and the Mg(0001) surface with plasmon energies deviating by less than 0.2 eV. Finally, the method is applied to study the influence of substrates on the plasmon excitations in graphene.
Source: Physical Review B
Authors: Jun Yan, Jens. J. Mortensen, Karsten W. Jacobsen, Kristian S. Thygesen
Institution: Technical University of Denmark
Language: English
Subfield: Atomic and Molecular Physics, and Optics
Field: Physics and Astronomy
Domain: Physical Sciences
Open Access status: green
Funder: U.S. Department of Energy
OpenAlex ID: W2052554360