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. .

scholarly journals Polydopamine and eumelanin molecular structures investigated with ab initio calculations

2017 ◽  
Vol 8 (2) ◽  
pp. 1631-1641 ◽  
Author(s):  
Chun-Teh Chen ◽  
Francisco J. Martin-Martinez ◽  
Gang Seob Jung ◽  
Markus J. Buehler
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Dft Calculations ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Density Functional ◽  
Md Simulations ◽  
Molecular Structures ◽  
Brute Force ◽  
Functional Theory

A set of computational methods that contains a brute-force algorithmic generation of chemical isomers, molecular dynamics (MD) simulations, and density functional theory (DFT) calculations is reported and applied to investigate nearly 3000 probable molecular structures of polydopamine (PDA) and eumelanin.

scholarly journals Armchair Boron Nitride nanotubes—heterocyclic molecules interactions: A computational description

2015 ◽  
Vol 13 (1) ◽  
Author(s):  
Ernesto Chigo Anota ◽  
Gregorio Hernández Cocoletzi ◽  
Andres Manuel Garay Tapia
Keyword(s):  
Density Functional Theory ◽  
Boron Nitride ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Density Functional ◽  
Boron Nitride Nanotubes ◽  
Functional Theory ◽  
Heterocyclic Molecules ◽  
Non Covalent Interactions ◽  
Covalent Interactions

AbstractAb-initio calculations using density functional theory (DFT) are used to investigate the non-covalent interactions between single wall armchair boron nitride nanotubes (BNNTs) with open ends and several heterocyclic molecules: thiophene (T; C

Ab initio calculations of quantum transport of Au–GaN–Au nanoscale junctions

RSC Advances ◽  
2014 ◽  
Vol 4 (94) ◽  
pp. 51838-51844 ◽  
Author(s):  
Tian Zhang ◽  
Yan Cheng ◽  
Xiang-Rong Chen
Keyword(s):  
Density Functional Theory ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Transport Properties ◽  
Quantum Transport ◽  
Electronic Transport ◽  
Density Functional ◽  
Function Method ◽  
Functional Theory ◽  
Non Equilibrium Green’S Function

We investigate the contact geometry and electronic transport properties of a GaN pair sandwiched between Au electrodes by performing density functional theory plus the non-equilibrium Green's function method.

Structural, elastic and vibrational properties of nanocrystalline lutetium gallium garnet under high pressure

2015 ◽  
Vol 17 (14) ◽  
pp. 9454-9464 ◽  
Author(s):  
V. Monteseguro ◽  
P. Rodríguez-Hernández ◽  
H. M. Ortiz ◽  
V. Venkatramu ◽  
F. J. Manjón ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
High Pressure ◽  
Ab Initio ◽  
Density Functional ◽  
Vibrational Properties ◽  
Functional Theory ◽  
The Density Functional Theory

An ab initio study of the structural, elastic and vibrational properties of the lutetium gallium garnet (Lu3Ga5O12) under pressure has been performed in the framework of the density functional theory, up to 95 GPa.

Diffusion in Ni-Based Single Crystal Superalloys with Density Functional Theory and Kinetic Monte Carlo Method

2016 ◽  
Vol 20 (3) ◽  
pp. 603-618 ◽  
Author(s):  
Min Sun ◽  
Zi Li ◽  
Guo-Zhen Zhu ◽  
Wen-Qing Liu ◽  
Shao-Hua Liu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Monte Carlo ◽  
Transition Rate ◽  
Density Functional ◽  
Diffusion Theory ◽  
Kinetic Monte Carlo ◽  
Functional Theory ◽  
Atom Diffusion ◽  
Time Stepping ◽  
Phase Intermetallic

AbstractIn the paper, we focus on atom diffusion behavior in Ni-based superalloys, which have important applications in the aero-industry. Specifically, the expressions of the key physical parameter – transition rate (jump rate) in the diffusion can be given from the diffusion theory in solids and the kinetic Monte Carlo (KMC) method, respectively. The transition rate controls the diffusion process and is directly related to the energy of vacancy formation and the energy of migration of atom from density functional theory (DFT). Moreover, from the KMC calculations, the diffusion coefficients for Ni and Al atoms in the γ phase (Ni matrix) and the γʹ phase (intermetallic compound Ni3Al) of the superalloy have been obtained. We propose a strategy of time stepping to deal with the multi-time scale issues. In addition, the influence of temperature and Al concentration on diffusion in dilute alloys is also reported.

scholarly journals Substantial Variations in the Optical Absorption and Reflectivity of Graphene When the Concentrations of Vacancies and Doping with Fluorine, Nitrogen, and Oxygen Change

2021 ◽  
Vol 22 (13) ◽  
pp. 6832
Author(s):  
Ali Fransuani Jiménez-González ◽  
Juan Manuel Ramírez-de-Arellano ◽  
Luis Fernando Magaña
Keyword(s):  
Density Functional Theory ◽  
Optical Absorption ◽  
Band Structure ◽  
Numerical Simulations ◽  
Ab Initio ◽  
Density Functional ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Density Values

We performed ab initio numerical simulations with the density functional theory to investigate the variations in the band structure, optical absorption, and the reflectivity of vacancy-graphene doped with nitrogen, oxygen, and fluorine for different densities. We considered the density values 0.78%, 1.02%, 1.39%, 2.00%, 3.12%, 5.55%, and 12.5% for the vacancies and doping. In the infrared and visible ranges for all cases, vacancies included, there is a substantial increment in the absorption and reflectivity concerning graphene. The most significant changes are for fluorine and oxygen at a concentration of 12.5%.

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