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2013--Ward-D-K-Zhou-X-Wong-B-M-Doty-F-P--Cd-Te-Zn

Citation: D.K. Ward, X. Zhou, B.M. Wong, and F.P. Doty (2013), "A refined parameterization of the analytical Cd-Zn-Te bond-order potential", Journal of Molecular Modeling, 19(12), 5469-5477. DOI: 10.1007/s00894-013-2004-8.
Abstract: This paper reports an updated parameterization for a CdTe bond order potential. The original potential is a rigorously parameterized analytical bond order potential for ternary the Cd–Zn–Te systems. This potential effectively captures property trends of multiple Cd, Zn, Te, CdZn, CdTe, ZnTe, and Cd1-xZnxTe phases including clusters, lattices, defects, and surfaces. It also enables crystalline growth simulations of stoichiometric compounds/alloys from non-stoichiometric vapors. However, the potential over predicts the zinc-blende CdTe lattice constant compared to experimental data. Here, we report a refined analytical Cd–Zn–Te bond order potential parameterization that predicts a better CdTe lattice constant. Characteristics of the second potential are given based on comparisons with both literature potentials and the quantum mechanical calculations.

Notes: This is the second analytical BOP Cd-Zn-Te parameterization.

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Notes: This file was taken from the August 22, 2018 LAMMPS distribution and listed as having been created by X.W. Zhou (Sandia)
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Date Created: October 5, 2010 | Last updated: April 26, 2019