The DOI matches its Crossref record; 19 of the 19 references it cites were found in a registry or an index.
Applications of Engel and Vosko’s generalized gradient approximation in solids
Abstract
Recently, Engel and Vosko have proposed an alternative form of a generalized gradient approximation (GGA) [Phys. Rev. B 47, 13 164 (1993)] within density-functional theory. This version of the GGA (EV93) was obtained by optimizing the exchange-correlation potential ${\mathit{V}}_{\mathrm{xc}}$ instead of the corresponding energy ${\mathit{E}}_{\mathrm{xc}}$. We have applied this functional to various solids and found that equilibrium lattice constants generally are far too large in comparison to experiment, so that the total-energy aspect is unsatisfactory. However, EV93 describes FeO and CoO as antiferromagnetic insulators, while the local-spin-density approximation or the Perdew-Wang version of the GGA yields a metallic ground state. EV93 favors magnetism, e.g., the spin susceptibility of V is increased, but Pd remains nonmagnetic in agreement with experiment.
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Cites
Self-Consistent Equations Including Exchange and Correlation Effects
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Self-citationElectronic Structure of Solids
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Cited by
Derivation of a Generalized Gradient Approximation: The PW91 Density Functional
Burke, K., Perdew, J. P., & Wang, Y. (1998) · Electronic Density Functional Theory · doi:10.1007/978-1-4899-0316-7_7 · Cited by 297
Metadata
- Authors
- Dufek, P., Blaha, P., & Schwarz, K.
- Venue
- Physical Review B
- Publisher
- American Physical Society (APS)
- Published
- 1994-09-15
- Volume
- 50
- Issue
- 11
- Pages
- 7279-7283
- ISSN
- 0163-1829 (ISSN-L)
- 1095-3795
- OpenAlex
- W2020487990
- Cited by
- 393
- References
- 19
- FWCI
- 4.15
- Type
- journal article
- Language
- en
- Open access
- closed
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