Linear augmented-plane-wave calculation of the structural properties of bulk Cr, Mo, and W

1986 ◽  
Vol 33 (2) ◽  
pp. 823-840 ◽  
Author(s):  
L. F. Mattheiss ◽  
D. R. Hamann
Keyword(s):  
Plane Wave ◽  
Structural Properties ◽  
Augmented Plane Wave ◽  
Wave Calculation

Evolution of the electronic structure of metallic multilayers from two to threedimensionality. A Full Potential Linearized Augmented Plane Wave calculation.

2002 ◽  
Vol 727 ◽  
Author(s):  
A. M. Mazzone
Keyword(s):  
Plane Wave ◽  
Density Of States ◽  
Noble Metals ◽  
Full Potential ◽  
Metallic Multilayers ◽  
Augmented Plane Wave ◽  
Narrow Bandwidth ◽  
Epitaxial Multilayers ◽  
Linearized Augmented Plane Wave ◽  
Wave Calculation

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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