Rippled surface structure and electronic and magnetic properties of Ni3al(001)

J. I. Lee, S. C. Hong, W. Mannstadt, W. Mannstadt, A. J. Freeman

Research output: Contribution to journalArticle

5 Scopus citations

Abstract

Structural, electronic, and magnetic properties of Ni3Al(001) are investigated by the all-electron thin film full-potential linearized augmented plane wave method based on the local density approximation. A stable rippled surface atomic geometry is determined by atomic force and total energy calculations. The surface Ni atoms contract down to the bulk region by 4.2% of the bulk interlayer spacing while all of the other atoms including the surface Al atoms remain close to their bulk positions. The amount of rippling found by calculation (0.06 Å) is almost within experimental error (0.02 ± 0.03 Å). Charge densities, calculated work functions, and densities of states for the relaxed rippled and unrelaxed surfaces are reported. The spin polarized calculation predicts that the Ni3Al(001) surface is "magnetically dead," unlike the bulk region.

Original languageEnglish (US)
Pages (from-to)6982-6985
Number of pages4
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume62
Issue number11
DOIs
StatePublished - Sep 15 2000

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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