Self-consistent non-muffin-tin augmented-plane-wave calculation of the band structure of silicon

1981 ◽  
Vol 23 (4) ◽  
pp. 1652-1663 ◽  
Author(s):  
Frank Szmulowicz
2002 ◽  
Vol 727 ◽  
Author(s):  
A. M. Mazzone

AbstractFull Potential Linearized Augmented Plane Wave calculations have been performed for epitaxial multilayers formed by the noble metals Ag and Cu with a thickness n up to 10 layers. The multilayers have a fcc lattice and are pure or compositionally modulated with a structure of the type Agn Cun or (AgCu)n. For n in the range 2,3 the density of states, evaluated at paramagnetic level, exhibits a sharp reduction of the bandwidth which is consistent with the reduced coordination of these structures. For n ≤ 5 the density of states in the central layers converges to the bulk value while the outer layers retain the narrow bandwidth found at n=2. Due to the absence of charge intermixing and hybridization, these features are shared by multilayers of all composition.


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