Cohesive properties of solids calculated with the simplified total-energy functional of Harris
- 15 June 1988
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 37 (17) , 10403-10406
- https://doi.org/10.1103/physrevb.37.10403
Abstract
The simplified local-density total-energy functional introduced by Harris is applied to solids. For the -and -bonded metals Be, Al, V, and Fe, for the covalently bonded semiconductor Si, and for the ionic compound NaCl, the calculated cohesive energies, lattice constants, and bulk moduli compare well with those derived from conventional fully self-consistent calculations. This opens the way for applications to complicated systems.
Keywords
This publication has 12 references indexed in Scilit:
- Simplified method for calculating the energy of weakly interacting fragmentsPhysical Review B, 1985
- Explicit, First-Principles Tight-Binding TheoryPhysical Review Letters, 1984
- Advances in the theory of one-electron energy statesPhysica B+C, 1977
- Linear methods in band theoryPhysical Review B, 1975
- Explicit local exchange-correlation potentialsJournal of Physics C: Solid State Physics, 1971
- Bipolar Expansion of Screened Coulomb Potentials, Helmholtz' Solid Harmonics, and their Addition TheoremsJournal of Mathematical Physics, 1966
- Self-Consistent Equations Including Exchange and Correlation EffectsPhysical Review B, 1965
- Energy Bands for Solid ArgonPhysical Review B, 1964
- Energy Bands in Periodic Lattices—Green's Function MethodPhysical Review B, 1961
- A Simplification of the Hartree-Fock MethodPhysical Review B, 1951