The Harris functional applied to surface and vacancy formation energies in aluminium

Non-self-consistent calculations of total energies using the Hohenberg-Kohn-Sham functional and the approximate functional of Harris have been made for a three-layer (111) slab of aluminium and compared to fully self-consistent calculations. The norm-conserving pseudopotential of Bachelet, Hamann and Schluter was used. The Harris total energy for the slab, which is calculated from an input charge density constructed by superimposing free atomic charge densities, is closer to the self-consistent energy for reasons which are discussed in detail. Nevertheless, the corresponding Harris surface energies are not sufficiently accurate to be useful. By renormalising the atomic charge densities which are superimposed to form the input charge density, in particular by pushing charge from the tails towards the cores, the surface energy from a self-consistent calculation can be accurately reproduced by the Harris functional. Furthermore the Harris functional with the same renormalised atoms accurately reproduces the surface-layer contraction and also the formation energy of a vacancy (to within 0.01 eV) obtained from self-consistent calculations.

[1]  J. Joannopoulos,et al.  Total energy and stress of metal and semiconductor surfaces , 1989 .

[2]  Allan,et al.  Molecular dynamics and ab initio total energy calculations. , 1986, Physical review letters.

[3]  M. Gillan.  Calculation of the vacancy formation energy in aluminium , 1989 .

[4]  Car,et al.  Unified approach for molecular dynamics and density-functional theory. , 1985, Physical review letters.

[5]  Y Ohta,et al.  The tight-binding bond model , 1988 .

[6]  Harris.  Simplified method for calculating the energy of weakly interacting fragments. , 1985, Physical review. B, Condensed matter.

[7]  P. Feibelman.  Static quantum-size effects in thin crystalline, simple-metal films , 1983 .

[8]  Nelson,et al.  Dimensionality and size effects in simple metals. , 1986, Physical review. B, Condensed matter.

[9]  B. Alder,et al.  THE GROUND STATE OF THE ELECTRON GAS BY A STOCHASTIC METHOD , 2010 .

[10]  Steven G. Louie,et al.  First-principles linear combination of atomic orbitals method for the cohesive and structural properties of solids: Application to diamond , 1984 .

[11]  Leonard Kleinman,et al.  Efficacious Form for Model Pseudopotentials , 1982 .

[12]  A. Preusser,et al.  Algorithm 671: FARB-E-2D: fill area with bicubics on rectangles—a contour plot program , 1989, TOMS.

[13]  Methfessel,et al.  Cohesive properties of solids calculated with the simplified total-energy functional of Harris. , 1988, Physical review. B, Condensed matter.

[14]  D. R. Hamann,et al.  Pseudopotentials that work: From H to Pu , 1982 .

[15]  A. Zunger,et al.  Self-interaction correction to density-functional approximations for many-electron systems , 1981 .

[16]  Marvin L. Cohen,et al.  Special Points in the Brillouin Zone , 1973 .

[17]  Foulkes,et al.  Tight-binding models and density-functional theory. , 1989, Physical review. B, Condensed matter.