Ab Initio Simulation of ZnO/LaMnO3 Heterojunctions: Insights into Their Structural and Electronic Properties

2017 ◽  
Vol 121 (45) ◽  
pp. 25333-25341 ◽  
Author(s):  
Agnes Mahmoud ◽  
Lorenzo Maschio ◽  
Mauro Francesco Sgroi ◽  
Daniele Pullini ◽  
Anna Maria Ferrari
Keyword(s):  
Ab Initio ◽  
Electronic Properties ◽  
Ab Initio Simulation ◽  
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.

A numerically efficient approach to the modelling of double-Qdot channels

2013 ◽  
Vol 2 (1) ◽  
Author(s):  
A. Shamloo ◽  
A.P. Sowa
Keyword(s):  
Quantum Dots ◽  
Quantum Computing ◽  
Ab Initio ◽  
Quantum System ◽  
Electronic Properties ◽  
Density Of States ◽  
Potential Application ◽  
Ab Initio Simulation ◽  
Efficient Approach ◽  
Essential Properties

AbstractWe consider the electronic properties of a system consisting of two quantum dots in physical proximity, which we will refer to as the double-Qdot. Double-Qdots are attractive in light of their potential application to spin-based quantum computing and other electronic applications, e.g. as specialized sensors. Our main goal is to derive the essential properties of the double-Qdot from a model that is rigorous yet numerically tractable, and largely circumvents the complexities of an ab initio simulation. To this end we propose a novel Hamiltonian that captures the dynamics of a bi-partite quantum system, wherein the interaction is described via a Wiener-Hopf type operator. We subsequently describe the density of states function and derive the electronic properties of the underlying system. The analysis seems to capture a plethora of electronic profiles, and reveals the versatility of the proposed framework for double-Qdot channel modelling.

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