Energy Gaps and Cohesive Energy of Ge from the Optimized Effective Potential
- 1 May 1995
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review Letters
- Vol. 74 (18) , 3660-3663
- https://doi.org/10.1103/physrevlett.74.3660
Abstract
The optimized effective potential (OEP) yields eigenfunctions which minimize the expectation value of the Hartree-Fock Hamiltonian (in this case with an added local-density-approximation correlation energy functional). Using an approximate OEP, which yields Ge eigenvalues and total energies to within a few meV of the exact OEP, we find the Ge indirect gap close to the experimental value and the direct gap somewhat too large. The cohesive energy is 1.2 eV less than the experimental value from which we conclude that standard correlation energy density functionals are inadequate for covalently bonded systems.Keywords
This publication has 21 references indexed in Scilit:
- Semiconductor energy gaps in the average Fock approximationPhysical Review B, 1994
- Self-consistent calculations of atomic properties using self-interaction-free exchange-only Kohn-Sham potentialsPhysical Review A, 1993
- Local geometry ofions on the potassium sites inPhysical Review B, 1993
- Nonlocal Kohn-Sham exchange corrections to Si band gaps and binding energyPhysical Review B, 1987
- Hartree-Fock band-structure calculations with the linear muffin-tin-orbital method: Application to C, Si, Ge, andα-SnPhysical Review B, 1987
- Nonlocal-density-functional approximation for exchange and correlation in semiconductorsPhysical Review B, 1984
- Density-Functional Theory for Fractional Particle Number: Derivative Discontinuities of the EnergyPhysical Review Letters, 1982
- Efficacious Form for Model PseudopotentialsPhysical Review Letters, 1982
- Self-Consistent Equations Including Exchange and Correlation EffectsPhysical Review B, 1965
- A Simplification of the Hartree-Fock MethodPhysical Review B, 1951