A-Site Diffusion in La1 −xSrxMnO3: Ab Initio and Kinetic Monte Carlo Calculations

2013 ◽  
Vol 160 (8) ◽  
pp. F877-F882 ◽  
Author(s):  
B. Puchala ◽  
Y.-L. Lee ◽  
D. Morgan
Keyword(s):  
Monte Carlo ◽  
Ab Initio ◽  
Kinetic Monte Carlo ◽  
Monte Carlo Calculations ◽  
A Site

A-Site Diffusion in La1-xSrxMnO3: Ab Initio and Kinetic Monte Carlo Calculations

2013 ◽  
Vol 50 (27) ◽  
pp. 97-110
Author(s):  
B. Puchala ◽  
Y.-L. Lee ◽  
D. Morgan
Keyword(s):  
Monte Carlo ◽  
Ab Initio ◽  
Kinetic Monte Carlo ◽  
Monte Carlo Calculations ◽  
A Site

Mechanisms of Diffusion and Dissociation of E-Centers in Silicon

2005 ◽  
Vol 237-240 ◽  
pp. 1129-1134
Author(s):  
Mariya G. Ganchenkova ◽  
V.A. Borodin ◽  
Risto M. Nieminen
Keyword(s):  
Density Functional Theory ◽  
Monte Carlo ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Density Functional ◽  
Kinetic Monte Carlo ◽  
Binding Energies ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Charge States

In this paper we discuss possible mechanisms of PV annealing in Si. Our approach includes a combination of density functional theory and lattice kinetic Monte-Carlo (LKMC) simulations. The density functional theory is used to find the binding energies and jump barriers for P-V pair at different separations (from one to three interatomic bonds between complex constituents) and in different charge states. The mobility of the complex is simulated by LKMC with event probabilities calculated based on the energies from ab-initio calculations. .

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