Investigation of effect of magnetic ordering on structural and electronic properties of double perovskites Sr2BWO6 (B = Co, Ni, Cu) using ab initio method

2019 ◽  
Vol 19 (2) ◽  
pp. 263-272
Author(s):  
T S Hashemifar ◽  
A Mokhtari ◽  
◽  
Keyword(s):  
Ab Initio ◽  
Electronic Properties ◽  
Magnetic Ordering ◽  
Double Perovskites ◽  
Ab Initio Method ◽  
Structural And Electronic Properties

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.

Structural and electronic properties of PVDF derived polymer: Ab initio study

2020 ◽  
Author(s):  
Sarvesh Kumar Gupta ◽  
Jyoti Singh ◽  
Shivani Gupta ◽  
Abhishek Kumar Gupta
Keyword(s):  
Ab Initio ◽  
Electronic Properties ◽  
Ab Initio Study ◽  
Structural And Electronic Properties
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