A calculator to estimate a correction for the surface intrinsic error. The surface intrinsic error and methods to correct for it are discussed in the following articles: - A crude correction for the surface intrinsic error present in calculations of the mono vacancy formation energy
is described in "Vacancies in Metals: From First-Principles Calculations to Experimental Data", Carling et al, PRL
**85**, 3862 (2000). - A theory developed to correct for the surface intrinsic error is first discussed in
"An energy functional for surfaces", Ann E. Mattsson and Walter Kohn, JCP
**115**, 3441 (2001). - The theory is further developed and used in "Calculating the vacancy formation energy in metals: Pt, Pd, and Mo", Thomas R. Mattsson and
Ann E. Mattsson, PRB
**66**, 214110 (2002). The formulas for calculating the surface intrinsic error presented in this paper are implemented into the web calculator mentioned above. - A more elaborate example is how to correct the calculation of the work of adhesion of alpha-alumina on Pd presented
in "Computing Accurate Surface Energies and the Importance of Electron Self-Energy in Metal/Metal-Oxide Adhesion",
Ann E. Mattsson and Dwight R. Jennison, Surf. Sci. Lett.
**520**, L611 (2002).
Some of the material in these publications are summarized in this slideshow Reprints of all publications above are available from http://www.cs.sandia.gov/~aematts/publicationlist.html. More thorough documentation will be provided later. Please check back. |