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We present the first systematic attempt to develop an empirical potential for compound semiconductors. Based on our earlier theoretical work on a universal interatomic potential for semiconductors, we obtain an explicit many‐body interatomic potential that employs very few parameters. We confirm the validity of our potentials by calculating elastic constants and cohesive energies (as functions of atomic volumes and displacements), showing that our calculated results compare very well with the available experimental data and ab initio calculations. We apply our empirical potentials to the calculation of excess energies, equilibrium structural, and lattice parameters for several different monolayer superlattices (e.g., AlAs–GaAs, GaAs–InAs, GaP–InP, and GaAs–GaSb) getting very good agreement with the available first principles calculational and experimental results. Finally, we report on molecular dynamics simulations of various III–V defects using our potentials.
Journal of Vacuum Science & Technology B: Microelectronics and Nanometer Structures (Volume:8 , Issue: 4 )
Date of Publication: Jul 1990