Results 121 to 130 of about 10,291,480 (158)
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Tight-binding coherent-potential approximation including off-diagonal disorder
Physical Review B, 1989We present a generalization of the tight-binding coherent-potential approximation (TB-CPA) to substitutionally disordered alloys with both diagonal and off-diagonal disorder (ODD), taking into account all relevant {ital s}, {ital p}, and {ital d}, orbitals. This generalization is based on the work of Blackman, Esterling, and Berk (Phys. Rev. B 4, 2412 (
, Papaconstantopoulos, , Gonis, , Laufer
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Harmonic model of graphene based on a tight binding interatomic potential
Journal of the Mechanics and Physics of Solids, 2016zbMATH Open Web Interface contents unavailable due to conflicting licenses.
Mendez, J. P., Ariza, M. P.
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Tight-binding bond order potential a forces for atomistic simulations
Journal of Phase Equilibria, 1997The formalism of a new bond order potential is described in detail, including very recent developments-most notably the implementation of a numerically stable recursive algorithm for obtaining the coefficients of the many-atom expansion. This tight-binding Green’s function method is efficient, the computer time scaling linearly with number of atoms ...
M. Aoki, A. P. Horsfield, D. G. Pettifor
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Bond order potentials and other efficient tight binding methods
Radiation Effects and Defects in Solids, 1997Abstract A simple quantum mechanical model (tight binding) offers an attractive starting point for developing expressions for the total energy and atomic forces to be used in molecular dynamics simulations. A number of methods are presented for implementing tight binding in an efficient manner, and their relative merits discussed.
A. P. Horsfield, D. R. Bowler
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Melting properties of fcc metals using a tight-binding potential
Physical Review B, 1997Using a constant-pressure Monte Carlo simulation we study the melting properties of fcc metals described by a second-moment tight-binding potential. We find good agrement with experimental melting temperature for lead (Pb) and a reasonable prediction for noble and transition metals. This was done by changing only an overall energy scale.
Liliana Gómez, A. Dobry, H. T. Diep
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Tight-binding calculation of ionization potentials of small silicon clusters
Physics Letters A, 1995Abstract The size dependence of ionization potentials (IPs) of silicon clusters is studied using a localized orbital theory on the basis of the tight-binding approximation. The geometric structures of the silicon clusters are from the theoretical results of the force field model, and the hopping integral and overlap integral in the tight-binding ...
Jijun Zhao +4 more
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Tight-binding model for exciton-polariton condensates in external potentials
Physical Review A, 2013We propose a mean-field model to describe exciton-polariton condensates in deep periodic external potentials. We derive a set of coupled discrete equations for both condensed and uncondensed components, with interaction and tunneling coefficients obtained within the tight-binding approximation.
Piotr Stępnicki, Michał Matuszewski
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Semiempirical tight-binding interatomic potentials based on the Hubbard model
Physical Review B, 1997By use of the perturbation method for the Hubbard model, we discuss the contribution of the interatomic electron correlations to the cohesive energy in terms of the bond-order potential. With the first-order approximation for the bond order, we present a semiempirical tight-binding model for the interatomic potential. Based on this model, the influence
Qian Xie, Peng Chen
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The Simulation of the Viscosity of Liquid Aluminum using the Tight-Binding Potential
Materials Science Forum, 2000Shear viscosities of Aluminum are determined with nonequilibrium molecular dynamics (MD) simulations using a Tight-Bonding potential. Viscosity of pure Aluminum melts is clculated using a 500 atom system at each temperature. And morever, viscosity is calculated with Andrade Equation The MD results for Aluminum are in good agreement with the experiment ...
Minhua Sun +3 more
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Revised tight-binding second moment potential for transition metal surfaces
Surface Science, 2012Abstract Usual semi-empirical atomic interactions, like second moment approximation potential with parameters fitting bulk properties are known to underestimate the absolute values of surface energies. In the same way, it is also difficult to reproduce their variation from an element to the other which is however very important for further studying ...
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