Structural, electronic, and magnetic properties of an open surface: Fe(111)

Ruqian Wu, Arthur J Freeman

Research output: Contribution to journalArticle

33 Citations (Scopus)

Abstract

Structural, electronic, and magnetic properties of the rough Fe(111) surface, which is open in the surface plane but tight in the perpendicular direction, were calculated using the local-spin-density full-potential linearized augmented-plane-wave (FLAPW) total-energy method. Large multilayer relaxation was found in the top four layers; the calculated net surface relaxation, -0.2, is in excellent agreement with experiment. Although Fe(111) and Fe(100) surface atoms possess the same coordination number, their magnetic moments in Fe(111), 2.60μB, are significantly smaller than that for Fe(100), 2.98μB-indicating the sensitivity of Fe magnetism to its environment. Spin polarization was found to be very important for the determination of the work function (4.44 and 4.81 eV for ferromagnetic and paramagnetic cases, respectively). Three surface states were found; two of them have been observed in a recent photoemission experiment.

Original languageEnglish
Pages (from-to)3904-3910
Number of pages7
JournalPhysical Review B
Volume47
Issue number7
DOIs
Publication statusPublished - 1993

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Electronic properties
Structural properties
Magnetic properties
magnetic properties
electronics
Surface relaxation
Spin polarization
Magnetism
Surface states
Photoemission
Magnetic moments
Multilayers
Experiments
energy methods
Atoms
coordination number
plane waves
photoelectric emission
magnetic moments
sensitivity

ASJC Scopus subject areas

  • Condensed Matter Physics

Cite this

Structural, electronic, and magnetic properties of an open surface : Fe(111). / Wu, Ruqian; Freeman, Arthur J.

In: Physical Review B, Vol. 47, No. 7, 1993, p. 3904-3910.

Research output: Contribution to journalArticle

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