Systematic, multisite short-range-order corrections to the electronic structure of disordered alloys from first principles: The KKR nonlocal CPA from the dynamical cluster approximation

2005 ◽  
Vol 72 (11) ◽  
Author(s):  
D. A. Biava ◽  
Subhradip Ghosh ◽  
D. D. Johnson ◽  
W. A. Shelton ◽  
A. V. Smirnov
Keyword(s):  
Electronic Structure ◽  
First Principles ◽  
Short Range ◽  
Short Range Order ◽  
Range Order ◽  
Cluster Approximation ◽  
Disordered Alloys ◽  
Dynamical Cluster Approximation

Effects of short-range order and interfacial interactions on the electronic structure of two-dimensional antimony-arsenic alloys

2020 ◽  
Vol 127 (2) ◽  
pp. 025305
Author(s):  
Qi An ◽  
Matthieu Fortin-Deschênes ◽  
Guanghua Yu ◽  
Oussama Moutanabbir ◽  
Hong Guo
Keyword(s):  
Electronic Structure ◽  
Short Range ◽  
Short Range Order ◽  
Range Order ◽  
Two Dimensional ◽  
Interfacial Interactions

Local Electronic Structure and Short-Range Order in a Computer Simulated Amorphous Metal

1991 ◽  
Vol 02 (01) ◽  
pp. 232-237 ◽  
Author(s):  
A.Ya. BELENKII ◽  
M.A. FRADKIN
Keyword(s):  
Electronic Structure ◽  
Short Range ◽  
Short Range Order ◽  
Local Density ◽  
Tight Binding ◽  
Amorphous Metal ◽  
Range Order ◽  
Tight Binding Approximation ◽  
Electronic Parameters ◽  
Local Electronic Structure

The relationship between topological short-range order and a local electronic structure was analyzed in the computer model of an amorphous metal. The model, obtained by means of the original self-consistent cluster simulation procedure was studied with the use of Voronoi tesselation, the distribution of the atomic level stresses and the icosahedral order parameters. It was found that a marked correlation exists within 2 atomic parameter groups, one of which corresponds to the local dilatation and the other to the spherical symmetry distortion. The local density of electronic d-states (DOS) and the distribution of the electronic parameters was analyzed. The local electronic structure, calculated within the tight-binding approximation, appears to depend on the local atomic order by two-fold means: the interatomic distances decrease leads to the increase of the local bandwidth, and the icosahedral configuration distortion reduces the DOS at the Fermi level. The study of the local configurations stability shows, that the most stable configurations are the slightly distorted icosahedra.

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