The DOI matches its Crossref record; 54 of the 54 references it cites were found in a registry or an index.
Exact exchange Kohn-Sham formalism applied to semiconductors
Abstract
We present a Kohn-Sham method that allows one to treat exchange interactions exactly within density-functional theory. The method is used to calculate lattice constants, cohesive energies, Kohn-Sham eigenvalues, dielectric functions, and effective masses of various zinc-blende semiconductors (Si, Ge, C, SiC, GaAs, AlAs, GaN, and AlN). The results are compared with values obtained within the local-density approximation, generalized gradient approximations, the Krieger-Li-Iafrate approximation for the Kohn-Sham exchange potential, and the Hartree-Fock method. We find that the exact exchange formalism, augmented by local density or generalized gradient correlations, yields both structural and optical properties in excellent agreement with experiment. Exact exchange-only calculations are found to lead to densities and energies that are close to Hartree-Fock values but to eigenvalue gaps that agree with experiment within 0.2 eV. The generalized gradient approximations for exchange yield energies that are much improved compared to local-density values. The exact exchange contribution to the discontinuity of the exchange-correlation potential is computed and discussed in the context of the band-gap problem.
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Cites
Generalized Gradient Approximation Made Simple
Perdew, J. P., Burke, K., & Ernzerhof, M. (1996) · Physical Review Letters · doi:10.1103/physrevlett.77.3865 · Cited by 215,824
Lee, C., Yang, W., & Parr, R. G. (1988) · Physical Review B · doi:10.1103/physrevb.37.785 · Cited by 100,874
Density-functional exchange-energy approximation with correct asymptotic behavior
Becke, A. D. (1988) · Physical Review A · doi:10.1103/physreva.38.3098 · Cited by 53,711
Perdew, J. P., Chevary, J. A., Vosko, S. H., Jackson, K. A., Pederson, M. R., Singh, D. J., & Fiolhais, C. (1992) · Physical Review B · doi:10.1103/physrevb.46.6671 · Cited by 22,269
Self-interaction correction to density-functional approximations for many-electron systems
Perdew, J. P., & Zunger, A. (1981) · Physical Review B · doi:10.1103/physrevb.23.5048 · Cited by 20,887
Density-functional approximation for the correlation energy of the inhomogeneous electron gas
Perdew, J. P. (1986) · Physical Review B · doi:10.1103/physrevb.33.8822 · Cited by 18,777
Efficient pseudopotentials for plane-wave calculations
Troullier, N., & Martins, J. L. (1991) · Physical Review B · doi:10.1103/physrevb.43.1993 · Cited by 16,148
A Simplification of the Hartree-Fock Method
Slater, J. C. (1951) · Physical Review · doi:10.1103/physrev.81.385 · Cited by 4,584
Perdew, J. P., & Yue, W. (1986) · Physical Review B · doi:10.1103/physrevb.33.8800 · Cited by 4,316
The density functional formalism, its applications and prospects
Jones, R. O., & Gunnarsson, O. (1989) · Reviews of Modern Physics · doi:10.1103/revmodphys.61.689 · Cited by 4,014
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Van de Walle, C. G., & Neugebauer, J. (2004) · Journal of Applied Physics · doi:10.1063/1.1682673 · Cited by 3,257
More accurate generalized gradient approximation for solids
Wu, Z., & Cohen, R. E. (2006) · Physical Review B · doi:10.1103/physrevb.73.235116 · Cited by 2,383
Merits and limits of the modified Becke-Johnson exchange potential
Koller, D., Tran, F., & Blaha, P. (2011) · Physical Review B · doi:10.1103/physrevb.83.195134 · Cited by 1,079
Two-Dimensional Boron Monolayer Sheets
Wu, X., Dai, J., Zhao, Y., Zhuo, Z., Yang, J., & Zeng, X. C. (2012) · ACS Nano · doi:10.1021/nn302696v · Cited by 890
Hubbard-corrected DFT energy functionals: The LDA+U description of correlated systems
Himmetoglu, B., Floris, A., de Gironcoli, S., & Cococcioni, M. (2014) · International Journal of Quantum Chemistry · doi:10.1002/qua.24521 · Cited by 866
Metadata
- Authors
- Städele, M., Moukara, M., Majewski, J. A., Vogl, P., & Görling, A.
- Venue
- Physical Review B
- Publisher
- American Physical Society (APS)
- Published
- 1999-04-15
- Volume
- 59
- Issue
- 15
- Pages
- 10031-10043
- ISSN
- 0163-1829 (ISSN-L)
- 1095-3795
- OpenAlex
- W2043170787
- Cited by
- 381
- References
- 54
- FWCI
- 9.88
- Type
- journal article
- Language
- en
- Open access
- closed
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- Städele, M., Moukara, M., Majewski, J. A., Vogl, P., & Görling, A. (1999). Exact exchange Kohn-Sham formalism applied to semiconductors. Physical Review B. https://doi.org/10.1103/physrevb.59.10031
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