Structural and electronic properties of AlN(0001) surface under partial N coverage as determined by ab initio approach

2015 ◽  
Vol 118 (9) ◽  
pp. 095705 ◽  
Author(s):  
Pawel Strak ◽  
Konrad Sakowski ◽  
Pawel Kempisty ◽  
Stanislaw Krukowski
Keyword(s):  
Ab Initio ◽  
Electronic Properties ◽  
Structural And Electronic Properties ◽  
Ab Initio Approach

Structural and electronic properties of rhodium surfaces: an ab initio approach

1996 ◽  
Vol 346 (1-3) ◽  
pp. 300-321 ◽  
Author(s):  
A Eichler ◽  
J Hafner ◽  
J Furthmüller ◽  
G Kresse
Keyword(s):  
Ab Initio ◽  
Electronic Properties ◽  
Structural And Electronic Properties ◽  
Ab Initio Approach

Hydrogenated Amorphous Silicon Nitride: Structural and Electronic Properties

1998 ◽  
Vol 538 ◽  
Author(s):  
J. F. Justo ◽  
F. De Brito Mota ◽  
A. Fazziom
Keyword(s):  
Silicon Nitride ◽  
Ab Initio ◽  
Amorphous Silicon ◽  
Electronic Properties ◽  
Interatomic Potential ◽  
Hydrogen Atoms ◽  
Hydrogen Incorporation ◽  
Amorphous Silicon Nitride ◽  
Structural And Electronic Properties ◽  
Hydrogenated Amorphous

AbstractWe combined empirical and ab initio methods to study structural and electronic properties of amorphous silicon nitride. For such study, we developed an interatomic potential to describe the interactions between silicon, nitrogen, and hydrogen atoms. Using this potential, we performed Monte Carlo simulations in a simulated annealing scheme to study structural properties of amorphous silicon nitride. Then this potential was used to generate relevant structures of a-SiNx:Hy which were input configurations to ab initio calculations. We investigated the electronic and structural role played by hydrogen incorporation in amorphous silicon nitride.

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