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

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

Research output: Contribution to journalArticle

5 Citations (Scopus)

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

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Surface structure
Electronic properties
Magnetic properties
magnetic properties
electronics
Atoms
atoms
Local density approximation
Charge density
Structural properties
interlayers
plane waves
spacing
Thin films
Geometry
Electrons
thin films
geometry
approximation
electrons

ASJC Scopus subject areas

  • Condensed Matter Physics

Cite this

Rippled surface structure and electronic and magnetic properties of Ni3al(001). / Lee, J. I.; Hong, S. C.; Mannstadt, W.; Freeman, Arthur J.

In: Physical Review B - Condensed Matter and Materials Physics, Vol. 62, No. 11, 15.09.2000, p. 6982-6985.

Research output: Contribution to journalArticle

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