Structural, electronic, and magnetic properties of rare-earth metal surfaces

hcp Gd(0001)

Ruqian Wu, Chun Li, Arthur J Freeman, C. L. Fu

Research output: Contribution to journalArticle

126 Citations (Scopus)

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
Pages (from-to)9400-9409
Number of pages10
JournalPhysical Review B
Volume44
Issue number17
DOIs
Publication statusPublished - 1991

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Rare Earth Metals
Electronic properties
Rare earths
metal surfaces
Structural properties
Magnetic properties
rare earth elements
magnetic properties
Metals
electronics
augmentation
Surface states
minorities
Magnetic moments
interlayers
surface layers
plane waves
magnetic moments
spacing
Atoms

ASJC Scopus subject areas

  • Condensed Matter Physics

Cite this

Structural, electronic, and magnetic properties of rare-earth metal surfaces : hcp Gd(0001). / Wu, Ruqian; Li, Chun; Freeman, Arthur J; Fu, C. L.

In: Physical Review B, Vol. 44, No. 17, 1991, p. 9400-9409.

Research output: Contribution to journalArticle

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