{"creator" "Ronald E. Miller"
 "content-origin" "LAMMPS package 22-Sep-2017"
 "contributor-id" "fa1c5480-8f03-4349-95c1-96c205a7a333"
 "description" "Cd-Zn-Te ternary alloyed semiconductor compounds are key materials in radiation detection and photovoltaic applications. Currently, crystalline defects such as dislocations limit the performance of these materials. Atomistic simulations are a powerful method for exploring crystalline defects at a resolution unattainable by experimental techniques. To enable accurate atomistic simulations of defects in the Cd-Zn-Te systems, we develop a full Cd-Zn-Te ternary bond-order potential. This Cd-Zn-Te potential has numerous unique advantages over other potential formulations: (1) It is analytically derived from quantum mechanical theories and is therefore more likely to be transferable to environments that are not explicitly tested. (2) A variety of elemental and compound configurations (with coordination varying from 1 to 12) including small clusters, bulk lattices, defects, and surfaces are explicitly considered during parameterization. As a result, the potential captures structural and property trends close to those seen in experiments and quantum mechanical calculations and provides a good description of melting temperature, defect characteristics, and surface reconstructions. (3) Most importantly, this potential is validated to correctly predict the crystalline growth of the ground-state structures for Cd, Zn, Te elements as well as CdTe, ZnTe, and Cd1−xZnxTe compounds during highly challenging molecular dynamics vapor deposition simulations."
 "doi" "10.25950/e3934655"
 "domain" "openkim.org"
 "extended-id" "Sim_LAMMPS_BOP_WardZhouWong_2012_CdZnTe__SM_409035133405_000"
 "kim-api-version" "2.1"
 "maintainer-id" "fa1c5480-8f03-4349-95c1-96c205a7a333"
 "simulator-potential" "bop"
 "potential-type" "bop"
 "publication-year" "2019"
 "simulator-name" "LAMMPS"
 "source-citations" [{"author" "Ward, D. K. and Zhou, X. W. and Wong, B. M. and Doty, F. P. and Zimmerman, J. A."
                      "doi" "10.1103/physrevb.86.245203"
                      "journal" "Physical Review B"
                      "month" "dec"
                      "number" "24"
                      "publisher" "American Physical Society ({APS})"
                      "recordkey" "SM_409035133405_000a"
                      "recordprimary" "recordprimary"
                      "recordtype" "article"
                      "title" "Analytical bond-order potential for the Cd-Zn-Te ternary system"
                      "url" "https://doi.org/10.1103/physrevb.86.245203"
                      "volume" "86"
                      "year" "2012"}]
 "species" ["Cd" "Te" "Zn"]
 "title" "LAMMPS BOP potential for the Cd-Zn-Te system developed by Ward et al. (2012) v000"}