Skip to main content
OSTI.GOVU.S. Department of Energy Office of Scientific and Technical Information
U.S. Department of Energy
Office of Scientific and Technical Information
 

First-principles calculations of metal surfaces. I. Slab-consistent bulk reference for convergent surface properties

Journal Article · · Physical Review B
 [1]
  1. Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
+ Show Author Affiliations
The first-principles computation of the surfaces of metals is typically accomplished through slab calculations of finite thickness. The extraction of a convergent surface formation energy from slab calculations is dependent upon defining an appropriate bulk reference energy. I describe a method for an independently computed, slab-consistent bulk reference that leads to convergent surface formation energies from slab calculations that also provides realistic uncertainties for the magnitude of unavoidable nonlinear divergence in the surface formation energy with slab thickness. In conclusion, the accuracy is demonstrated on relaxed, unreconstructed low-index aluminum surfaces with slabs with up to 35 layers.
Research Organization:
Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States)
Sponsoring Organization:
USDOE National Nuclear Security Administration (NNSA)
Grant/Contract Number:
AC04-94AL85000; NA0003525
OSTI ID:
1787530
Report Number(s):
SAND--2021-6394J; 696504
Journal Information:
Physical Review B, Journal Name: Physical Review B Journal Issue: 19 Vol. 103; ISSN 2469-9950
Publisher:
American Physical Society (APS)Copyright Statement
Country of Publication:
United States
Language:
English

References (33)

Anisotropic work function of clean and smooth low-index faces of aluminium journal July 1976
Surface free energies of solid metals: Estimation from liquid surface tension measurements journal January 1977
Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems using density-functional theory journal June 1999
Converged properties of clean metal surfaces by all-electron first-principles calculations journal February 2006
Efficient creation and convergence of surface slabs journal November 2013
Finite strain isotherm and velocities for single-crystal and polycrystalline NaCl at high pressures and 300°K journal January 1978
Low‐Temperature Elastic Moduli of Aluminum journal February 1964
The AM05 density functional applied to solids journal February 2008
Extracting convergent surface formation energies from slab calculations journal February 1998
Extracting convergent surface energies from slab calculations journal September 1996
Designing meaningful density functional theory calculations in materials science—a primer journal November 2004
Self-Consistent Equations Including Exchange and Correlation Effects journal November 1965
First-principles calculations of metal surfaces. II. Properties of low-index platinum surfaces toward understanding electron emission journal May 2021
Self-interaction correction to density-functional approximations for many-electron systems journal May 1981
Nonlinear ionic pseudopotentials in spin-density-functional calculations journal August 1982
Static quantum-size effects in thin crystalline, simple-metal films journal February 1983
Modified Broyden’s method for accelerating convergence in self-consistent calculations journal December 1988
Generalized norm-conserving pseudopotentials journal August 1989
Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation journal September 1992
Pressure dependence of the elastic moduli in aluminum-rich Al-Li compounds journal February 1993
Nonconvergence of surface energies obtained from thin-film calculations journal June 1994
Energetics of steps on Pt(111) journal December 1995
Persistent quantum-size effect in aluminum films up to twelve atoms thick journal May 1996
Anomaly in the anisotropy of the aluminum work function journal September 1998
All-electron first-principles calculations of clean surface properties of low-Miller-index Al surfaces journal May 2005
Functional designed to include surface effects in self-consistent density functional theory journal August 2005
Nonequivalence of the generalized gradient approximations PBE and PW91 journal May 2006
Surface energies, work functions, and surface relaxations of low-index metallic surfaces from first principles journal December 2009
Theoretical study of quantum size effects in thin Al(100), Al(110), and Al(111) films journal May 2019
Generalized Gradient Approximation Made Simple journal October 1996
Summary Abstract: Surface energies in d ‐band metals
  • Gay, J. G.; Smith, J. R.; Richter, Roy
  • Journal of Vacuum Science & Technology A: Vacuum, Surfaces, and Films, Vol. 2, Issue 2 https://doi.org/10.1116/1.572482
journal April 1984
Giant Friedel Oscillations on the Beryllium(0001) Surface journal March 1997
Finite Deformations of an Elastic Solid journal April 1937

Similar Records

Finite-size correction for slab supercell calculations of materials with spontaneous polarization
Journal Article · Thu Apr 29 04:00:00 UTC 2021 · npj Computational Materials · OSTI ID:1851420
Finite-size correction for slab supercell calculations of materials with spontaneous polarization
Journal Article · Thu Apr 29 00:00:00 UTC 2021 · npj Computational Materials · OSTI ID:1779987
Self-consistent pseudopotential calculations for Ge and diamond (111) surfaces
Journal Article · Sun Jan 15 04:00:00 UTC 1978 · Phys. Rev., B; (United States) · OSTI ID:5166491

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
Density functional theory development
Elemental metals
Structural properties
Surface & interfacial phenomena