Self-consistent local-orbital method for calculating surface electronic structure: Application to Cu (100)

1980 ◽  
Vol 21 (6) ◽  
pp. 2201-2221 ◽  
Author(s):  
John R. Smith ◽  
Jack G. Gay ◽  
Frank J. Arlinghaus
Keyword(s):  
Electronic Structure ◽  
Orbital Method ◽  
Surface Electronic Structure ◽  
Self Consistent

Self-consistent local-orbital calculation of the surface electronic structure of Ni (100)

1980 ◽  
Vol 21 (6) ◽  
pp. 2055-2059 ◽  
Author(s):  
F. J. Arlinghaus ◽  
J. G. Gay ◽  
J. R. Smith
Keyword(s):  
Electronic Structure ◽  
Surface Electronic Structure ◽  
Self Consistent

Self-consistent method for the calculation of surface electronic structure and its application to Cu(110)

1995 ◽  
Vol 52 (15) ◽  
pp. 10803-10806 ◽  
Author(s):  
Chih-Kai Yang ◽  
Yi-Chen Cheng ◽  
Kian S. Dy ◽  
Shi-Yu Wu
Keyword(s):  
Electronic Structure ◽  
Surface Electronic Structure ◽  
Self Consistent ◽  
Consistent Method

Surface electronic structure: Embedded self-consistent calculations

1988 ◽  
Vol 37 (12) ◽  
pp. 6682-6700 ◽  
Author(s):  
J. E. Inglesfield ◽  
G. A. Benesh
Keyword(s):  
Electronic Structure ◽  
Surface Electronic Structure ◽  
Self Consistent

ELECTRONIC STRUCTURE OF Au ON Si(111) SURFACE

2008 ◽  
Vol 22 (21) ◽  
pp. 3619-3626
Author(s):  
JIANGUANG WANG ◽  
LI MA ◽  
GUANGHOU WANG
Keyword(s):  
Electronic Structure ◽  
Density Of States ◽  
Tight Binding ◽  
Adsorption Properties ◽  
The Self ◽  
Orbital Method ◽  
Self Consistent ◽  
Total Energies ◽  
Center Site ◽  
Good Agreement

Using the self-consistent tight-binding linear muffin-tin orbital method, we have investigated the electronic structure and adsorption properties of one monolayer Au atoms on a Si (111) surface. The total energies, the layer projected density of states and the charge distributions are calculated in detail. Our calculations show that the most stable position is on the interstitial center site above the Si (111) surface for the adsorbed Au atoms. It is possible for the Au atoms to sit below the Si surface, resulting in a Au – Si mixed layer at the Au/Si interface, which is in good agreement with the experimental results.

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