Phys. Rev. B 50, 7279–7283 (1994)Applications of Engel and Vosko’s generalized gradient approximation in solidsReceived 4 April 1994; published in the issue dated 15 September 1994 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 Vxc instead of the corresponding energy Exc. 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. © 1994 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevB.50.7279
DOI:
10.1103/PhysRevB.50.7279
PACS:
31.20.Sy, 71.10.+x, 71.25.Cx, 71.30.+h
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