Results 111 to 120 of about 10,291,480 (158)

Tight-binding potentials for transition metals and alloys

Physical Review B, 1993
The parameters of many-body potentials for fcc and hcp transition metals, based on the second-moment approximation of a tight-binding Hamiltonian, have been systematically evaluated. The potential scheme, cast in analytical form, allows us to reproduce correctly the thermal behavior of transition metals making use of a small set of adjustable ...
, Cleri, , Rosato
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Band-edge deformation potentials in a tight-binding framework

Physical Review B, 1988
We calculate, within the tight-binding approximation, hydrostatic and uniaxial deformation potentials for seven III-V compounds (GaAs, InAs, GaSb, AlSb, InSb, InP, and GaP). These deformation potentials are expressed in terms of (i) the usual tight-binding parameters describing the unstrained bulk, (ii) an analytical law for the dependence of these ...
, Priester, , Allan, , Lannoo
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An environment-dependent tight-binding potential for Si

Journal of Physics: Condensed Matter, 1999
We present a new generation of tight-binding model for silicon which goes beyond the traditional two-centre approximation and allows the tight-binding parameters to scale according to the bonding environment. We show that the new model improves remarkably the accuracy and transferability of the potential for describing the structures and energies of ...
C Z Wang, B C Pan, K M Ho
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Effect of overlap on semiempirical potentials derived from tight binding

Physical Review B, 1993
Overlap must explicitly be included when empirical interatomic potentials for use in environments of low symmetry are derived using tight-binding theory. We derive a simplified real-space total-energy expression that takes into account the first and second moments of the density of states including overlap.
, Canel, , Carlsson, , Fedders
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How to derive tight-bindingspdpotentials? Application to zirconium

Journal of Physics: Condensed Matter, 2015
We propose here a general methodology to derive tight-binding potentials accounting for spd hybridization in transition metals, dealing simultaneously with electronic structure and energy properties. This methodology is illustrated for zirconium which is largely used for technological applications, in particular in the nuclear industry, and whose ...
Dufresne, A., Ribeiro, F., Tréglia, G.
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Resistance and eigenstates in a tight-binding model with quasiperiodic potential

Zeitschrift f�r Physik B Condensed Matter, 1987
A one-dimensional tight-binding model on a spatially periodic lattice of lengthN, with quasiperiodic potential strength given by the Fibonacci sequence, is investigated numerically. We elucidate theN-dependence of the resistence and the nature of the wave functions.
T. Schneider, A. Politi, D. W�rtz
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A tight-binding potential for the simulation of solid and liquid iodine

Journal of Physics: Condensed Matter, 2003
In this work, we suggest an interatomic potential for iodine applicable to the simulation of the condensed phases of the halogen within the temperature and density range accessible to experiments. The potential includes an attractive term that is partitioned into directional chemical bonding with a many-particle character and a pairwise interaction ...
Koslowski, Thorsten, Stepanov, Igor A.
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A transferable tight-binding potential for nickel

Modelling and Simulation in Materials Science and Engineering, 1998
An interatomic potential for nickel is developed that is based on an empirical tight-binding approach. The model reproduces accurately the energy-volume diagram of nickel polytypes obtained from ab initio calculations. To test the transferability of the model to different atomic environments, we performed molecular-dynamics simulations to study the ...
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Tight-Binding Potentials

1991
It is shown that semi-phenomenological tight-binding models are ideal tools to deal with complex atomistic simulations in metals and alloys (transition metals, semiconductors) while keeping contact with physics.
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Tight-binding approach to overdamped Brownian motion on a bichromatic periodic potential

Physical Review E, 2016
We present a theoretical treatment of overdamped Brownian motion on a time-independent bichromatic periodic potential with spatially fast- and slow-changing components. In our approach, we generalize the Wannier basis commonly used in the analysis of periodic systems to define a basis of S states that are localized at local minima of the potential.
P T T, Nguyen, K J, Challis, M W, Jack
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