Adequacy of the local-spin-density approximation for Gd

Journal Article · Tue Oct 01 04:00:00 EDT 1991 · Physical Review, B: Condensed Matter; (United States)

DOI:https://doi.org/10.1103/PhysRevB.44.7451· OSTI ID:5295362

Singh, D J ^[1]

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1. Complex Systems Theory Branch, Naval Research Laboratory, Washington, D.C. (USA)

Highly converged local-spin-density-approximation (LSDA) calculations for ferromagnetic hcp Gd have been perfomed using an extended general-potential linearized augmented-plane-wave method. These calculations are used to assess the adequacy of the LSDA for this material. It is found that, while the calculated ground-state properties are in better agreement with experiment than is the case for elements with open 4{ital f} shells, the LSDA does not provide a fully satisfactory description of this material. On the other hand, an analysis of the electronic structure suggests that a model with localized {ital f} electrons is unsuitable for Gd.

• OSTI ID: 5295362
• Journal Information: Physical Review, B: Condensed Matter; (United States), Journal Name: Physical Review, B: Condensed Matter; (United States) Vol. 44:14; ISSN PRBMD; ISSN 0163-1829
• Country of Publication: United States
• Language: English

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