A refined parameterization of the analytical Cd-Zn-Te bond-order potential.
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 Cd(1-x)Zn(x)Te 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.
Radiation and Nuclear Detection Materials and Analysis Department, Sandia National Laboratories, Livermore, CA, 94550, USA, donward@sandia.gov.
Donald K
DK
Ward
Xiaowang
X
Zhou
Bryan M
BM
Wong
F Patrick
FP
Doty