Monte-Carlo simulation combined with density functional theory to investigate the equilibrium thermodynamics of electrode materials: lithium titanates as model compounds

2019 ◽  
Vol 21 (28) ◽  
pp. 15551-15559 ◽  
Author(s):  
Hiroyuki Ozaki ◽  
Kohei Tada ◽  
Tetsu Kiyobayashi
Keyword(s):  
Density Functional Theory ◽  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Electrode Material ◽  
Density Functional ◽  
Electrode Materials ◽  
Equilibrium Thermodynamics ◽  
Model Compounds ◽  
Functional Theory ◽  
The Density Functional Theory

The present study proposes a method to describe the equilibrium thermodynamics of a model electrode material, LTO, based on the Monte-Carlo simulation (MC), for which the energetic parameters are determined by the density functional theory (DFT).

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. .

Sign in / Sign up

Export Citation Format

Share Document