Variation of Lattice Constant in Augmented-Plane-Wave Energy-Band Calculation for Lithium

1969 ◽  
Vol 181 (3) ◽  
pp. 1033-1035 ◽  
Author(s):  
William E. Rudge
Keyword(s):  
Plane Wave ◽  
Lattice Constant ◽  
Wave Energy ◽  
Energy Band ◽  
Augmented Plane Wave ◽  
Band Calculation

Self-Consistent Orthogonalized-Plane-Wave Energy-Band Study of Silicon

1970 ◽  
Vol 1 (4) ◽  
pp. 1635-1643 ◽  
Author(s):  
D. J. Stukel ◽  
R. N. Euwema
Keyword(s):  
Plane Wave ◽  
Wave Energy ◽  
Energy Band ◽  
Self Consistent

Self-Consistent Orthogonalized-Plane-Wave and Empirically Refined Orthogonalized-Plane-Wave Energy-Band Models for Cubic ZnS, ZnSe, CdS, and CdSe

1969 ◽  
Vol 179 (3) ◽  
pp. 740-751 ◽  
Author(s):  
D. J. STUKEL ◽  
R. N. EUWEMA ◽  
T. C. COLLINS ◽  
F. HERMAN ◽  
R. L. KORTUM
Keyword(s):  
Plane Wave ◽  
Wave Energy ◽  
Energy Band ◽  
Self Consistent

Systematic Theoretical Investigation for Adsorption Behavior of CO on β-SiC (001) Surface

2013 ◽  
Vol 634-638 ◽  
pp. 3017-3020
Author(s):  
Ping Cheng
Keyword(s):  
Plane Wave ◽  
Theoretical Investigation ◽  
Wave Energy ◽  
First Principles ◽  
Energy Band ◽  
Lower Energy ◽  
Lattice Site ◽  
Adsorption Behavior ◽  
Adsorption Behaviors ◽  
Band Method

Based on the first-principles pseudopotentials and the plane wave energy band method, the adsorption behaviors of CO molecules on β-SiC (001) surfaces have been investigated in this paper. The calculations for stable adsorption site demonstrate that CO molecule is adsorbed at the lattice site of β-SiC. The absorbing energy of CO on SiC (001) surface is 2.984eV while the exclusion energy between CO reaches 2.965eV. The densities of State of CO became wider and it extends to lower energy when they adsorbent atβ-SiC (001) surfaces.

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