skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Atomic and electronic structure of the NiAl(111) surface

Abstract

There are two possible terminations for the ideal NiAl(111) surface, i.e., all Al or all Ni on the surface atomic layer. We investigate which termination occurs on the NiAl(111) surface by comparing the pseudopotential electronic band structure of a Ni-terminated and an Al-terminated NiAl(111) surface with the angle-resolved photoemission data on a NiAl(111) sample. The measured surface band structure shares common features partly with that of the Ni termination and also partly with that of the Al termination, which supports the theory that the real NiAl(111) surface is composed of both Ni- and Al-terminated (111) domains, as suggested by a recent low-energy electron diffraction (LEED) study. We also determine the relaxation of the two outermost atomic layers for both terminations by the pseudopotential total-energy calculations and compare them with the LEED results. We find that the present results are in good agreement with the LEED analysis for Ni termination, but in qualitative disagreement for Al termination.

Authors:
; ; ;  [1];  [2]
  1. The Laboratory for Research on the Structure of Matter, University of Pennsylvania, Philadelphia, Pennsylvania 19104-6202 (USA)
  2. Solid State Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831 (USA)
Publication Date:
OSTI Identifier:
6926750
DOE Contract Number:  
AC05-84OR21400
Resource Type:
Journal Article
Journal Name:
Physical Review, B: Condensed Matter; (USA)
Additional Journal Information:
Journal Volume: 41:8; Journal ID: ISSN 0163-1829
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; ALUMINIUM ALLOYS; ELECTRONIC STRUCTURE; SURFACES; NICKEL ALLOYS; CRYSTAL STRUCTURE; ELECTRON DIFFRACTION; PHOTOELECTRON SPECTROSCOPY; RELAXATION; ALLOYS; COHERENT SCATTERING; DIFFRACTION; ELECTRON SPECTROSCOPY; SCATTERING; SPECTROSCOPY; 360104* - Metals & Alloys- Physical Properties

Citation Formats

Kang, M H, Lui, S, Mele, E J, Plummer, E W, and Zehner, D M. Atomic and electronic structure of the NiAl(111) surface. United States: N. p., 1990. Web. doi:10.1103/PhysRevB.41.4920.
Kang, M H, Lui, S, Mele, E J, Plummer, E W, & Zehner, D M. Atomic and electronic structure of the NiAl(111) surface. United States. https://doi.org/10.1103/PhysRevB.41.4920
Kang, M H, Lui, S, Mele, E J, Plummer, E W, and Zehner, D M. 1990. "Atomic and electronic structure of the NiAl(111) surface". United States. https://doi.org/10.1103/PhysRevB.41.4920.
@article{osti_6926750,
title = {Atomic and electronic structure of the NiAl(111) surface},
author = {Kang, M H and Lui, S and Mele, E J and Plummer, E W and Zehner, D M},
abstractNote = {There are two possible terminations for the ideal NiAl(111) surface, i.e., all Al or all Ni on the surface atomic layer. We investigate which termination occurs on the NiAl(111) surface by comparing the pseudopotential electronic band structure of a Ni-terminated and an Al-terminated NiAl(111) surface with the angle-resolved photoemission data on a NiAl(111) sample. The measured surface band structure shares common features partly with that of the Ni termination and also partly with that of the Al termination, which supports the theory that the real NiAl(111) surface is composed of both Ni- and Al-terminated (111) domains, as suggested by a recent low-energy electron diffraction (LEED) study. We also determine the relaxation of the two outermost atomic layers for both terminations by the pseudopotential total-energy calculations and compare them with the LEED results. We find that the present results are in good agreement with the LEED analysis for Ni termination, but in qualitative disagreement for Al termination.},
doi = {10.1103/PhysRevB.41.4920},
url = {https://www.osti.gov/biblio/6926750}, journal = {Physical Review, B: Condensed Matter; (USA)},
issn = {0163-1829},
number = ,
volume = 41:8,
place = {United States},
year = {1990},
month = {3}
}