Surface energies, work functions, and surface relaxations of low index metallic surfaces from first-principles

Abstract

We study the relaxations, surface energies, and work functions of low index metallic surfaces using pseudopotential plane-wave density-functional calculations within the generalized gradient approximation. We study here the (100), (110), and (111) surfaces of Al, Pd, Pt, and Au and the (0001) surface of Ti, chosen for their use as contact or lead materials in nanoscale devices. We consider clean, mostly non-reconstructed surfaces in the slab-supercell approximation. Particular attention is paid to the convergence of these quantities with respect to slab thickness; furthermore, different methodologies for the calculation of work functions and surfaces energies are compared. We find that the use of bulk references for calculations of surface energies and work functions can be detrimental to convergence unless numerical grids are closely matched, especially when surface relaxations are being considered. Our results and comparison show that calculated values often do not quantitatively match experimental values. This may be understandable for the surface relaxations and surface energies, where experimental values can have large error, but even for the work functions, neither local nor semi-local functionals emerge as an accurate choice for every case.

9 pages, 7 figures

References in corpus (6)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Restoring the density-gradient expansion for exchange in solids and surfaces
• Generalized gradient approximation for solids and their surfaces
• Assessing the Performance of Recent Density Functionals for Bulk Solids
• The shortcomings of semi-local and hybrid functionals: what we can learn from surface science studies
• Proving the Perdew-Burke-Ernzerhof density functional designed for metallic bulk and surface systems

Cited by in corpus (37)

• QuantumATK: An integrated platform of electronic and atomic-scale modelling tools
• AFLOW: An automatic framework for high-throughput materials discovery
• OH terminated two-dimensional transition metal carbides and nitrides (MXenes) as ultralow work function materials
• First-principles Green's-function method for surface calculations: a pseudopotential localized basis set approach
• High-Mobility Holes in Dual-Gated WSe${}_2$ Field-Effect Transistors
• Properties of real metallic surfaces: Effects of density functional semilocality and van der Waals nonlocality
• Anisotropic work function of elemental crystals
• Tuning the work function in transition metal oxides and their heterostructures
• Koopmans-compliant spectral functionals for extended systems
• Nitrogenated CQD decorated ZnO nanorods towards rapid photodegradation of rhodamine B: a combined experimental and theoretical approach
• Semiclassical atom theory applied to solid-state physics
• Electric field sensing near the surface microstructure of an atom chip using cold Rydberg atoms
• van der Waals Bonded Co/h-BN Contacts to Ultrathin Black Phosphorus Devices
• Odd-integer quantum Hall states and giant spin susceptibility in p-type few-layer WSe2
• Optimization of $Al/Al{O}_x/Al$-Layer Systems for Josephson Junctions from a Microstructure Point of View
• Exploring the role of electronic structure on photo-catalytic behavior of carbon-nitride polymorphs
• Energy shifts of Rydberg atoms due to patch fields near metal surfaces
• Tuning the Work Function of Si(100) Surface by Halogen Absorption: A DFT Study
• Electrostatic patch effects in Casimir force experiments performed in the sphere-plane geometry
• Limits on the accuracy of isoelectronic gravity measurements at short separation due to patch potentials
• Bandstructure and Contact Resistance of Carbon Nanotubes Deformed by the Metal Contact
• Electronic correlations at paramagnetic $(001)$ and $(110)$ NiO surfaces: Charge-transfer and Mott-Hubbard-type gaps at the surface and subsurface of $(110)$ NiO
• Sub 20 meV Schottky barriers in metal/MoTe2 junctions
• On the Nature of Interlayer Bonds in Two-dimensional Materials
• Evaluation of Force Fields for Molecular Dynamics Simulations of Platinum in Bulk and Nanoparticle Forms
• A simple descriptor for energetics at fcc-bcc metal interfaces
• Data-driven analysis of the electronic-structure factors controlling the work functions of perovskite oxides
• Crystallographic orientation dependence of work function: Carbon adsorption on Au surfaces
• Reliability of two Embedded Atom Models for the Description of Ag@Au Nanoalloys
• Mechanisms for carbon adsorption on Au(110)-(2*1): A work function analysis
• Effect of stretching on the ballistic conductance of Au nanocontacts in presence of CO: a density functional study
• Construction and analysis of surface phase diagrams to describe segregation and dissolution behavior of Al and Ca in Mg alloys
• Influence of surface restructuring on the activity of SrTiO3 photoelectrodes for photocatalytic hydrogen reduction
• Ground-States for Metals from Converged Coupled Cluster Calculations
• A Computational Assessment of the Efficacy of Halides as Shape-Directing Agents in Nanoparticle Growth
• Hydrogen trapping at surface and subsurface vacancies of low-index surfaces of Pd
• Active bialkali photocathodes on free-standing graphene substrates