Linear density response function in the projector-augmented wave method: Applications to solids, surfaces, and interfaces

Abstract

We present an implementation of the linear density response function within the projector-augmented wave (PAW) 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 the Mg(0001) surface with plasmon energies deviating by less than 0.2 eV. Finally, we apply the method to study the influence of substrates on the plasmon excitations in graphene. On SiC(0001), the long wavelength $\pi$ plasmons are significantly damped although their energies remain almost unaltered. On Al(111) the $\pi$ plasmon is completely quenched due to the coupling to the metal surface plasmon.

11 pages, 8 figures, article

References in corpus (12)

• A real-space grid implementation of the Projector Augmented Wave method
• Theory of surface plasmons and surface-plasmon polaritons
• Yambo: an \textit{ab initio} tool for excited state calculations
• Ab initio calculation of excitonic effects in the optical spectra of semiconductors
• Electronic structure of epitaxial graphene layers on SiC: effect of the substrate
• Ab initio Study of Graphene on SiC
• Graphene on metals: a Van der Waals density functional study
• Localized atomic basis set in the projector augmented wave method
• Linear plasmon dispersion in single-wall carbon nanotubes and the collective excitation spectrum of graphene
• First--principles calculation of the plasmon resonance and of the reflectance spectrum of Silver in the GW approximation
• Ab Initio Investigation of Collective Charge Excitations in MgB_2
• Anomalous Angular Dependence of the Dynamic Structure Factor near Bragg Reflections: Graphite

Cited by in corpus (67)

• The Computational 2D Materials Database: High-Throughput Modeling and Discovery of Atomically Thin Crystals
• Acoustic phonon limited mobility in two-dimensional semiconductors: Deformation potential and piezoelectric scattering in monolayer MoS2 from first principles
• How dielectric screening in two-dimensional crystals affects the convergence of excited-state calculations: Monolayer MoS${}_2$
• GPAW: An open Python package for electronic-structure calculations
• The dielectric genome of van der Waals heterostructures
• Quasiparticle GW calculations for solids, molecules and 2D materials
• Simple Screened Hydrogen Model of Excitons in Two-Dimensional Materials
• Dispersive and Covalent Interactions Between Graphene and Metal Surfaces from the Random Phase Approximation
• The random phase approximation applied to solids, molecules, and graphene-metal interfaces: From weak to strong binding regimes
• Integrated Plasmonics: Broadband Dirac Plasmons in Borophene
• Efficient many-body calculations of 2D materials using exact limits for the screened potential: Band gaps of MoS${}_2$, hBN, and phosphorene
• The Migdal effect in semiconductors
• Band structure engineered layered metals for low-loss plasmonics
• Probing the local nature of excitons and plasmons in few-layer MoS2
• All-electron Gaussian-based $G_0{W}_0$ for Valence and Core Excitation Energies of Periodic Systems
• Changing character of electronic transitions in graphene: From single particle excitations to plasmons
• Extending the random-phase approximation for electronic correlation energies: The renormalized adiabatic local density approximation
• Optical properties of bulk semiconductors and graphene/boron-nitride: The Bethe-Salpeter equation with derivative discontinuity-corrected DFT energies
• Adiabatic-connection fluctuation-dissipation DFT for the structural properties of solids-the renormalized ALDA and electron gas kernels
• Conventional and Acoustic Surface Plasmons on Noble Metal Surfaces: A Time-dependent Density Functional Theory Study
• Accurate Ground State Energies of Solids and Molecules from Time Dependent Density Functional Theory
• Plasmons in metallic monolayer and bilayer transition metal dichalcogenides
• Beyond the random phase approximation: Improved description of short range correlation by a renormalized adiabatic local density approximation
• Accurate ground state- and quasiparticle energies: beyond the RPA and GW methods with adiabatic exchange-correlation kernels
• Hybridization of quantum plasmon modes in coupled nanowires: From the classical to the tunneling regime
• Plasmons on the edge of MoS2 nanostructures
• Large-area nanoengineering of graphene corrugations for visible-frequency graphene plasmons
• X-ray Thomson scattering spectra from DFT-MD simulations based on a modified Chihara formula
• Static correlation beyond the random phase approximation: Dissociating H2 with the Bethe-Salpeter equation and time-dependent GW
• Linear-response time-dependent density functional theory approach to warm dense matter with adiabatic exchange--correlation kernels
• Dynamic transverse magnetic susceptibility in the projector augmented-wave method. Application to Fe, Ni, and Co
• Stratified Graphene-Noble Metal Systems for Low-Loss Plasmonics Applications
• Theoretical electron energy loss spectroscopy of isolated graphene
• Ab initio calculations of quantum light-matter interactions in general electromagnetic environments
• Quantum Size Effect on Dielectric Properties of Ultrathin Metallic Film: A First-Principles Study of Al(111)
• Remote free-carrier screening to boost the mobility of Fröhlich-limited 2D semiconductors
• Hubbard-$U$ corrected Hamiltonians for non-self-consistent random-phase approximation total-energy calculations: A study of ZnS, TiO${}_2$, and NiO
• Thermal Signals from Collective Electronic Excitations in Inhomogeneous Warm Dense Matter
• Tunable interband and intraband plasmons in twisted double bilayer graphene
• Averaging over atom snapshots in linear-response TDDFT of disordered systems: A case study of warm dense hydrogen
• Optical Emission from Light-like and Particle-like Excitons in Monolayer Transition Metal Dichalcogenides
• Gap control in phosphorene/BN structures from first principles calculations
• Photoinduced Absorption within Single-Walled Carbon Nanotube Systems
• Exciton absorption, band structure, and optical emission in biased bilayer graphene
• Ultraviolet Mie resonances in computationally discovered boron phosphide nanoparticles
• Computational Design of Alloy Nanostructures for Optical Sensing of Hydrogen
• Graphics Processing Unit acceleration of the Random Phase Approximation in the projector augmented wave method
• Electron energy-loss spectrum and exciton band structure of ${\mathrm{WSe}}_2$ monolayer studied by ab initio Bethe-Salpeter equation calculations
• Applying the Liouville-Lanczos Method of Time-Dependent Density-Functional Theory to Warm Dense Matter
• Plasmons in phosphorene nanoribbons
• Robust polaritons in magnetic monolayers of CrI3
• Natural hyperbolicity in the layered hexagonal crystal structure
• The importance of sigma bonding electrons for the accurate description of electron correlation in graphene
• Excitation signatures of isochorically heated electrons in solids at finite wavenumber explored from first principles
• PFO-BPy Solubilizers for SWNTs: Modelling of Polymers from Oligomers
• Ultrafast Heating Induced Suppression of $d$-band Dominance in the Electronic Excitation Spectrum of Cuprum
• Understanding plasmon dispersion in nearly-free-electron metals: the relevance of exact constraints for novel exchange-correlation kernels within time-dependent density functional theory
• Excitons in epitaxially grown WS2 on Graphene: a nanometer-resolved EELS and DFT study
• Interplay of broken symmetry and delocalized excitations in the insulating state of 1$T$-TaS${}_2$
• LCAO-TDDFT-$k$-$\omega$: Spectroscopy in the Optical Limit
• Minority magnons and mode branching in monolayer Fe${}_3$GeTe${}_2$
• An all-electron product-basis set: application to plasmon anisotropy in simple metals
• Collective plasmonic modes in the chiral multifold fermionic material CoSi
• Assessing the electronic excitation spectra of chromium, palladium and samarium from their stopping quantities
• Quantum plasmons with optical-range frequencies in doped few-layer graphene
• Excitons and Optical Response in Excitonic Insulator Candidate TiSe${}_2$
• Strong 1D localization and highly anisotropic electron-hole masses in heavy-halogen functionalized graphenes