Automatic Determination of Tight-Binding Parameters in Bulk Systems

2013 ◽  
Vol 1523 ◽  
Author(s):  
Yasuaki Ohtani ◽  
Takeo Fujiwara ◽  
Shinya Nishino ◽  
Takashi Suzuki ◽  
Susumu Yamamoto ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
First Principles ◽  
Tight Binding ◽  
Crystalline Solid ◽  
Binding Parameters ◽  
Automatic Determination ◽  
Dynamics Calculation ◽  
Good Set ◽  
Good Agreement

ABSTRACTWe have studied a procedure to determine Tight-Binding (TB) parameters automatically, by which the band structure of the crystalline solid can be reproduced so as to be good agreement with that of first-principles molecular dynamics calculation. According to this procedure, we determine TB parameter sets for silicon and diamond accurately, and a fairly good set for their compound SiC.

Determination of Total Energy Tight Binding Parameters from First Principles Calculations Using Adaptive Simulated Annealing

2001 ◽  
Vol 700 ◽  
Author(s):  
Anders G. Froseth ◽  
Peter Derlet ◽  
Ragnvald Hoier
Keyword(s):  
Simulated Annealing ◽  
Total Energy ◽  
First Principles ◽  
Linear Optimization ◽  
Tight Binding ◽  
Accurate Method ◽  
Optimization Method ◽  
Binding Parameters ◽  
Non Linear

AbstractEmpirical Total Energy Tight Binding (TETB) has proven to be a fast and accurate method for calculating materials properties for various system, including bulk, surface and amorphous structures. The determination of the tight binding parameters from first-principles results is a multivariate, non-linear optimization problem with multiple local minima. Simulated annealing is an optimization method which is flexible and “guaranteed” to find a global minimum, opposed to classical methods like non-linear least squares algorithms. As an example results are presented for a nonorthogonal s,p parameterization for Silicon based on the NRL tight binding formalism.

Size-Dependent Elasticity of Silicon Nanowires

2009 ◽  
Vol 60-61 ◽  
pp. 315-319 ◽  
Author(s):  
W.W. Zhang ◽  
Qing An Huang ◽  
H. Yu ◽  
L.B. Lu
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Silicon Nanowires ◽  
First Principles ◽  
Si Nanowires ◽  
Size Dependent ◽  
Reconstructed Surfaces ◽  
Strain Relationship ◽  
Dynamics Simulations ◽  
Good Agreement

Molecular dynamics simulations are carried out to characterize the mechanical properties of [001] and [110] oriented silicon nanowires, with the thickness ranging from 1.05nm to 3.24 nm. The nanowires are taken to have ideal surfaces and (2×1) reconstructed surfaces, respectively. A series of simulations for square cross-section Si nanowires have been performed and Young’s modulus is calculated from energy–strain relationship. The results show that the elasticity of Si nanowires is strongly depended on size and surface reconstruction. Furthermore, the physical origin of above results is analyzed, consistent with the bond loss and saturation concept. The results obtained from the molecular dynamics simulations are in good agreement with the values of first-principles. The molecular dynamics simulations combine the accuracy and efficiency.

Optimized atomic-like orbitals for first-principles tight-binding molecular dynamics

2007 ◽  
Vol 39 (4) ◽  
pp. 759-766 ◽  
Author(s):  
M.A. Basanta ◽  
Y.J. Dappe ◽  
P. Jelínek ◽  
J. Ortega
Keyword(s):  
Molecular Dynamics ◽  
First Principles ◽  
Tight Binding

Preparation, Structure, And Electronic Properties Of Amorphous Gaas By Tight-Binding Molecular Dynamics

1993 ◽  
Vol 321 ◽  
Author(s):  
C. Molteni ◽  
L. Colombo ◽  
L. Miglio
Keyword(s):  
Molecular Dynamics ◽  
First Principles ◽  
Large Scale ◽  
Tight Binding ◽  
Computer Experiment ◽  
Dynamics Simulation ◽  
First Principles Calculations ◽  
Amorphous Network ◽  
Large Scale Simulations

ABSTRACTWe investigate the short-range structural properties of a-GaAs as obtained in a computer experiment based on a tight-binding molecular dynamics simulation. The amorphous configuration is obtained by quenching a liquid sample well equilibrated at T=1600 K. A detailed characterization of the topology and defect distribution of the amorphous network is presented and discussed. The electronic structure of our sample is calculated as well. Finally, we discuss the reliability and transferability of the present computational scheme for large-scale simulations of compound semiconductor materials by comparing our results to first-principles calculations.

Improvement of Tight-binding Molecular Dynamics Calculation by O(N) method

2000 ◽  
Vol 2000.2 (0) ◽  
pp. 41-42
Author(s):  
Tetsuya KUGIMIYA ◽  
Satoshi NAKAMURA ◽  
Yoji SHIBUTANI
Keyword(s):  
Molecular Dynamics ◽  
Tight Binding ◽  
Dynamics Calculation

Electronic Properties of Liquid Silicon

1985 ◽  
Vol 63 ◽  
Author(s):  
J. Q. Broughton ◽  
P. B. Allen
Keyword(s):  
Molecular Dynamics ◽  
Fermi Level ◽  
Electronic Properties ◽  
Density Of States ◽  
Optical Conductivity ◽  
Tight Binding ◽  
Liquid Silicon ◽  
Binding Parameters ◽  
Simple Cubic ◽  
Weber Potential

ABSTRACTThe electronic properties of liquid silicon were computed by coupling molecular dynamics and tight binding methods. By employing the Stillinger-Weber potential, atomic configurations of liquid Si at 1740°C were generated by molecular dynamics. Tight binding parameters chosen to fit fcc,bcc, simple cubic and diamond cubic band structures of silicon, were then used to obtain the electronic properties of the system. All states within 10eV of the Fermi level are found to be delocalized, the density of states spectrum similar (but much broadened) to that of diamond cubic silicon and the optical conductivity is found to be almost featureless with no Drude behavior.

Composition and Strain Dependence of the Piezoelectric Coefficients in Semiconductor Alloys

2007 ◽  
Vol 1017 ◽  
Author(s):  
T. Hammerschmidt ◽  
M. A. Migliorato ◽  
D. Powell ◽  
A. G. Cullis ◽  
G. P. Srivastava
Keyword(s):  
First Principles ◽  
Density Functional ◽  
Piezoelectric Coefficient ◽  
Tight Binding ◽  
Tight Binding Model ◽  
Semiconductor Alloys ◽  
Binding Model ◽  
Functional Theory ◽  
Photo Current ◽  
Good Agreement

AbstractWe propose a tight-binding model for the polarization that considers direct and dipole contributions and employs microscopic quantities that can be calculated by first-principles methods, e.g. by employing Density Functional Theory (DFT). Applying our model to InxGa1-xAs alloys allows us to settle discrepancies between the values of e14 as obtained from experiments and from linear interpolations between the values of InAs and GaAs. Our calculated piezoelectric coefficient is in very good agreement with photo current measurements of InAs/GaAs(111) quantum well samples.

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