Abstract
We present the results of a theoretical study of the atomic geometry and the related electronic and vibrational properties of the NiAl(110) surface. These calculations are carried out using an efficient real space formuátion of the mixed basis pseudopotential method which we have recently reported. Minimization of the surface energy in a 5-layer slab geometry yields a rippled relaxation of the surface layer, with the Ni sites contracting toward the bulk by 6.9% of an interlayer spacing and the Al sites expanding by 6.6%. The calculated movement of the surface atoms are in good agreement with experimental estimates from LEED and MEIS. We find a spectrum of surface states within 1 eV of the Fermi energy, which are quite strongly localized on the surface Ni d -orbitals. Surface phonons polarized along the surface normal are also obtained from the ground state potential. One of them is a strongly localized surface optical mode in a bulk symmetry gap at 27.2 meV, which is identified with the intense peak observed in HREELS at 27 meV.
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© 1988 Springer-Verlag Berlin Heidelberg
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Kang, M.H., Mele, E.J. (1988). Structure, Electronic Properties and Dynamics of the NiAl(110) Surface. In: van der Veen, J.F., Van Hove, M.A. (eds) The Structure of Surfaces II. Springer Series in Surface Sciences , vol 11. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-73343-7_27
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DOI: https://doi.org/10.1007/978-3-642-73343-7_27
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