Naslov
Atomic structure and electronic properties of Ni3Al(111) and (011) surfaces

Autori
Jurczyszyn, Leszek ; Krupski, Aleksander ; Degen, Stefan ; Pieczyrak, Barbara ; Kralj, Marko ; Becker, Conrad ; Wandelt Klaus

Izvornik
Physical Review B (1098-0121) 76 (2007), 4; 045101-01

Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni

Ključne riječi
Scanning tunneling microsopy; Density functional theory; Nickel; Aluminium; Structure

Sažetak
We present results of theoretical studies of the structural and electronic properties of (111) and (011) surfaces of paramagnetic Ni3Al alloy. Atomic and electronic structures of these surfaces have been obtained from the density-functional calculations performed with the use of plane wave basis set. Our ab initio calculations show that for all considered surfaces, the topmost Al atoms are located above Ni atoms, and the structural parameters of relaxed surface systems well correspond to experimental data provided by arlier low-energy electron diffraction measurements. The details of the calculated electronic structure of Ni3Al(111) in the vicinity of the Fermi level were compared with the results of scanning tunneling spectroscopy (STS) measurements which we have performed for this system, and a good agreement has been found between the calculated local-density of-states distributions and the shape of obtained STS spectra.

Izvorni jezik
Engleski

Znanstvena područja
Fizika

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