Abstract
With the advent of modern computers it is now possible to compute total energies at surfaces from first principles. However, the kinds of problems that can currently be dealt with are quite restrictive. A brief overview of such calculations, as well as the recently discovered universality in binding energy relations will be given. We show that it is now possible to calculate surface or cleavage energies of transition metals from first principles. This is done via our self-consistent local orbital (SCLO) method. The total energies of metal films of many thicknesses, for example of three, five, seven, and nine layers, are first computed; a bulk and surface energy are then derived from a least-squares linear plot of total energy versus film thickness. In the examples of copper(100) and silver(100), the deviation from the line is less than 0.1 eV. This shows the accuracy of our method since the slope of the line (the bulk energy) is four Orders of magnitude larger than the intercept (twice the surface energy). Good agreement with experiment is obtained for all metals considered.
This is a preview of subscription content, log in via an institution to check access.
Access this chapter
Tax calculation will be finalised at checkout
Purchases are for personal use only
Preview
Unable to display preview. Download preview PDF.
References
P.J. Feibelman, D.R. Hamann, F.J. Himpsel: Phys. Rev. B22, 1734 (1980);
M.J. Cardillo, G.E. Becker, D.R. Hamann, J.A. Serri, L. Whitman, L.F. Mattheiss: Phys. Rev. B28, 494 (1983)
R.N. Barnett, U. Landman, C.L. Cleveland: Phys. Rev. B28, 1685 (1983)
K.-P. Bohnen: Phys. Rev. B29, 1045 (1984)
J.H. Rose, J.R. Smith, J. Ferrante: Phys. Rev. B28, 1835 (1983);
J. Ferrante, J.R. Smith: Phys. Rev. B (to be published)
I.P. Batra: Phys. Rev. B29, 7108 (1984)
C. Umrigar, J.W. Wilkins: Bull. Am. Phys. Soc. 28, 538 (1983)
In fact, nucleons and electron-hole liquids appear to belong to the same universality class as simple and transition metals. See J.H. Rose, J.P. Vary, J.R. Smith: Phys. Rev. Lett. 53, 344 (1984)
J.P. Perdew, J.R. Smith: Surf. Sci. 141, L295 (1984)
K.-P. Bohnen, S.C. Ying: Phys. Rev. B22, 1806 (1980);
V. Sahni, J.P. Perdew, J. Gruenebaum: Phys. Rev. B23, 6512 (1981)
B. Delley, D.E. Ellis, A.J. Freeman, E.J. Baerends, D. Post: Phys. Rev. B27, 2132 (1983). These authors do not compute cleavage energies, but have computed surface tensions for clusters self-consistently
J. A. Appelbaum, D.R. Hamann: Solid State Commun. 27, 881 (1978). These authors stated a number for the surface energy of Cu(lll), but did not describe how they computed the total energy, although the electronic structure was computed self-consistently
J.R. Smith, J.G. Gay, F.J. Arlinghaus: Phys. Rev. B21, 2201 (1981)
See, for example, the total energy formulation in J. Harris, R.O. Jones, J.E. Mueller: J. Chem. Phys. 75, 3904 (1981)
J.R. Smith, J.G. Gay, R. Richter: To be published
P.J. Feibelman: Phys. Rev. B27, 1991 (1983);
P.J. Feibelman, D.R. Hamann: Phys. Rev. B29, 6463 (1984). Here the work function can vary by 0.2 eV for slabs thicker than 3 planes
U. von Barth, C.D. Gelatt: Phys. Rev. B21, 2232 (1981)
H. Wawre: Z. Metallde 66, 375 (1974)
J. Sokolov, F. Jona, P.M. Marcus: Solid State Commun. 49, 307 (1984)
V. Sahni: Private communication
S.H. Vosko, L. Wilk, M. Nusair: Can. J. Phys. 58, 1700 (1980) from a calculation by D.M. Ceperley, B.J. Alder: Phys. Rev. Lett. 45, 566 (1980)
from a calculation by D.M. Ceperley, B.J. Alder: Phys. Rev. Lett. 45, 566 (1980)
Author information
Authors and Affiliations
Editor information
Editors and Affiliations
Rights and permissions
Copyright information
© 1985 Springer-Verlag Berlin Heidelberg
About this chapter
Cite this chapter
Richter, R., Smith, J.R., Gay, J.G. (1985). Total Energies and Atom Locations at Solid Surfaces. In: Van Hove, M.A., Tong, S.Y. (eds) The Structure of Surfaces. Springer Series in Surface Sciences, vol 2. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-82493-7_6
Download citation
DOI: https://doi.org/10.1007/978-3-642-82493-7_6
Publisher Name: Springer, Berlin, Heidelberg
Print ISBN: 978-3-642-82495-1
Online ISBN: 978-3-642-82493-7
eBook Packages: Springer Book Archive