Rippled surface structure and electronic and magnetic properties of Ni3Al(001)

Title
Rippled surface structure and electronic and magnetic properties of Ni3Al(001)
Authors
Lee, J.I.
Keywords
GENERALIZED GRADIENT APPROXIMATION, TRANSITION-METALS
Issue Date
2000-09
Publisher
AMERICAN PHYSICAL SOC
Abstract
Structural, electronic, and magnetic properties of Ni3Al(001) are investigated by the all-electron thin him 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 AI atoms remain close to their bulk positions. The amount of rippling found by calculation (0.06 Angstrom) is almost within experimental error (0.02+/-0.03 Angstrom). 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.
URI
http://dspace.inha.ac.kr/handle/10505/20250
ISSN
1098-0121
Appears in Collections:
College of Natural Science(자연과학대학) > Physics (물리학) > Journal Papers, Peports(물리학 학술논문, 보고서)
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