Structural, electronic, and magnetic properties of rare-earth metal surfaces: hcp Gd(0001)

Ruqian Wu*, Chun Li, A. J. Freeman, C. L. Fu

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

130 Scopus citations

Abstract

Structural, electronic, and magnetic properties of the hcp Gd(0001) surface have been determined using the all-electron local-density full-potential linearized augmented-plane-wave method. A precise total-energy analysis reveals that (1) surface Gd atoms occupy the hcp sites; the outermost interlayer spacing expands by 6%; (2) the surface Gd layer couples antiferromagnetically with the underlying ferromagnetic bulk; and (3) the energy stability of the surface antiferromagnetic coupling arises from the enhancement of the second-neighbor interactions. A localized dz2 surface state is found near the » point, which is occupied (empty) in the majority (minority)-spin band and results in an enhancement of the surface magnetic moment.

Original languageEnglish (US)
Pages (from-to)9400-9409
Number of pages10
JournalPhysical Review B
Volume44
Issue number17
DOIs
StatePublished - 1991

ASJC Scopus subject areas

  • Condensed Matter Physics

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