Ground-state properties of third-row elements with nonlocal density functionals.

Bagno P., Jepsen O., Gunnarsson O.

The cohesive energy the lattice parameter, and the bulk modulus of third-row elements are calculated using the Langreth-Mehl-Hu (LMH), the Perdew-Wang (PW), and the gradient expansion functionals. The PW functional is found to give somewhat better results than the LMH functional and both are found to typically remove half the errors in the local-spin-density (LSD) approximation, while the gradient expansion gives worse results than the local-density approximation. For Fe both the LMH and PW functionals correctly predict a ferromagnetic BCC ground state, while the LSD approximation and the gradient expansion predict a nonmagnetic FCC ground state.

Physical Review B, 40 1997-2000, 1989.

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