diff --git a/potentials/GaN.tersoff b/potentials/GaN.tersoff new file mode 100644 index 000000000..3549a1d5a --- /dev/null +++ b/potentials/GaN.tersoff @@ -0,0 +1,31 @@ +# DATE: 2007-10-22 CONTRIBUTOR: Xiaowang Zhou, xzhou @ sandia.gov CITATION: Nord, Albe, Erhart and Nordlund, J. Phys Condens Matter, 15, 5649 (2003) +# Tersoff parameters for various elements and mixtures +# multiple entries can be added to this file, LAMMPS reads the ones it needs +# these entries are in LAMMPS "metal" units: +# A,B = eV; lambda1,lambda2,lambda3 = 1/Angstroms; R,D = Angstroms +# other quantities are unitless + +# format of a single entry (one or more lines): +# element 1, element 2, element 3, +# m, gamma, lambda3, c, d, costheta0, n, beta, lambda2, B, R, D, lambda1, A + +# The following GaN potential is from J. Nord, K. Albe, P. Erhart +# and K. Nordlund, J. Phys.: Condens. Matter, 15, 5649(2003). +# This file is from Xiaowang Zhou, xzhou @ sandia.gov + + Ga Ga Ga 1.0 0.007874 1.846 1.918000 0.75000 -0.301300 1.0 1.0 + 1.44970 410.132 2.87 0.15 1.60916 535.199 + N N N 1.0 0.766120 0.000 0.178493 0.20172 -0.045238 1.0 1.0 + 2.38426 423.769 2.20 0.20 3.55779 1044.77 + Ga Ga N 1.0 0.001632 0.000 65.20700 2.82100 -0.518000 1.0 0.0 + 0.00000 0.00000 2.90 0.20 0.00000 0.00000 + Ga N N 1.0 0.001632 0.000 65.20700 2.82100 -0.518000 1.0 1.0 + 2.63906 3864.27 2.90 0.20 2.93516 6136.44 + N Ga Ga 1.0 0.001632 0.000 65.20700 2.82100 -0.518000 1.0 1.0 + 2.63906 3864.27 2.90 0.20 2.93516 6136.44 + N Ga N 1.0 0.766120 0.000 0.178493 0.20172 -0.045238 1.0 0.0 + 0.00000 0.00000 2.20 0.20 0.00000 0.00000 + N N Ga 1.0 0.001632 0.000 65.20700 2.82100 -0.518000 1.0 0.0 + 0.00000 0.00000 2.90 0.20 0.00000 0.00000 + Ga N Ga 1.0 0.007874 1.846 1.918000 0.75000 -0.301300 1.0 0.0 + 0.00000 0.00000 2.87 0.15 0.00000 0.00000