Empirical pseudopotentials for As-rich GaAsN alloy

(used in T. Mattila, Su-Huai Wei and Alex Zunger: Localization and anticrossing

of electron levels in nitrogen-poor GaAsN alloys.)

For GaAs the pseudopotential in reciprocal space has the functional form

V(q) = [1 + a₄ Tr(e) ] [a₀ (q²-a₁)]/ [a₂exp(a₃q²-1)],

where Tr(e) is the trace of the local strain tensor.

In atomic units, the parameters { a₀, a₁, a₂, a₃, a₄} are {114781.905, 1.859, 1112.259, 0.896, 0.508} for Ga and {132.480, 2.926, 4.186, 0.437, 0.240} for As.

For GaN the pseudopotential in reciprocal space has the functional form

V(q) = [1 + a₄ Tr(e) ] S_i=1,2,3,4 a₁ⁱexp[-a₃ⁱ(q-a₂ⁱ)²],

where Tr(e) is the trace of the local strain tensor.

In atomic units, the parameters {a₁¹, a₂¹, a₃¹; a₁², ..., a₃⁴} are {-163.59, 0.00, 1.53; 4.82, 2.10, 0.96; 6.10, 2.02, 0.57; -1.75, 2.94, 11.27} for Ga, and {-15.87, 0.0, 1.82; 5.21, 2.63, 13.52; 13.08, 1.56, 0.91; -64.75, 0.85, 0.92} for N. The a₄ parameters giving the strain dependence are {0.00, 0.43} for {Ga, N}.