Extracting convergent surface energies from slab calculations
arXiv:cond-mat/9610046 · doi:10.1088/0953-8984/8/36/005
Abstract
The formation energy of a solid surface can be extracted from slab calculations if the bulk energy per atom is known. It has been pointed out previously that the resulting surface energy will diverge with slab thickness if the bulk energy is in error, in the context of calculations which used different methods to study the bulk and slab systems. We show here that this result is equally relevant for state-of-the-art computational methods which carefully treat bulk and slab systems in the same way. Here we compare different approaches, and present a solution to the problem that eliminates the divergence and leads to rapidly convergent and accurate surface energies.
3 revtex pages, 1 figure, in print on J. Phys. Cond. Matt
References in corpus (2)
Cited by in corpus (27)
- Surface energies, work functions, and surface relaxations of low index metallic surfaces from first-principles
- Properties of real metallic surfaces: Effects of density functional semilocality and van der Waals nonlocality
- Ab initio calculations of the atomic and electronic structure of CaTiO3 (001) and (011) surfaces
- Surface energies of stoichiometric FePt and CoPt alloys and their implications for nanoparticle morphologies
- Ductile and brittle crack-tip response in equimolar refractory high-entropy alloys
- Surface Energetics of Alkaline-Earth Metal Oxides: Trends in Stability and Adsorption of Small Molecules
- Optimization and Validation of a Deep Learning CuZr Atomistic Potential: Robust Applications for Crystalline and Amorphous Phases with near-DFT Accuracy
- Reconstructions of Ir (110) and (100): an ab initio study
- Ab initio prediction of the mechanical properties of alloys: The case of Ni/Mn-doped ferromagnetic Fe
- Understanding the mechanical properties of reduced activation steels
- First-principles calculations of Cu(001) thin films: quantum size effect in surface energetics and surface chemical reactivities
- Quantum Size Effects in Pb/Si(111) Thin Films from Density Functional Calculations
- Beyond ideal two-dimensional metals: Edges, vacancies, and polarizabilities
- A simple descriptor for energetics at fcc-bcc metal interfaces
- Surface parameters of ferritic iron-rich Fe-Cr alloy
- Reliability of two Embedded Atom Models for the Description of Ag@Au Nanoalloys
- Uncertainty of DFT calculated mechanical and structural properties of solids due to incompatibility of pseudopotentials and exchange-correlation functionals
- Ab-initio investigation of finite size effects in rutile titania nanoparticles with semilocal and nonlocal density functionals
- Atomically Thin Metallenes at the Edge
- Multiphase density functional theory parameterization of the Gupta potential for silver and gold
- First Principles Study of Bismuth Films on the Nickel(111) Surface
- Ground-States for Metals from Converged Coupled Cluster Calculations
- A Computational Assessment of the Efficacy of Halides as Shape-Directing Agents in Nanoparticle Growth
- Effect of Misfit and Threading Dislocations on Surface Energies of PbTe-PbSe Interfaces
- Spatiotemporal chaos in the interface growth of topological insulators
- Interplay of Quantum Size Effect and Tensile Strain on Surface Morphology of Sn(100) Islands
- On the origin of bulk-related anisotropies in surface optical spectra