scholarly journals Extension of the basis set of linearized augmented plane wave (LAPW) method by using supplemented tight binding basis functions

2016 ◽  
Vol 145 (1) ◽  
pp. 014101 ◽  
Author(s):  
A. V. Nikolaev ◽  
D. Lamoen ◽  
B. Partoens
Keyword(s):  
Plane Wave ◽  
Tight Binding ◽  
Basis Functions ◽  
Basis Set ◽  
Augmented Plane Wave ◽  
Linearized Augmented Plane Wave

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.

Calculation of atomic forces using the linearized-augmented-plane-wave method

1994 ◽  
Vol 50 (12) ◽  
pp. 8846-8848 ◽  
Author(s):  
H. G. Krimmel ◽  
J. Ehmann ◽  
C. Elsässer ◽  
M. Fähnle ◽  
J. M. Soler
Keyword(s):  
Plane Wave ◽  
Wave Method ◽  
Augmented Plane Wave ◽  
Plane Wave Method ◽  
Augmented Plane Wave Method ◽  
Linearized Augmented Plane Wave

Phase stability of wüstite at high pressure from first-principles linearized augmented plane-wave calculations

1993 ◽  
Vol 47 (13) ◽  
pp. 7720-7731 ◽  
Author(s):  
Donald G. Isaak ◽  
Ronald E. Cohen ◽  
Michael J. Mehl ◽  
David J. Singh
Keyword(s):  
High Pressure ◽  
Plane Wave ◽  
Phase Stability ◽  
First Principles ◽  
Augmented Plane Wave ◽  
Linearized Augmented Plane Wave
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