Interatomic potentials for the vibrational properties of III-V semiconductor nanostructures

P Han and G Bester, PHYSICAL REVIEW B, 83, 174304 (2011).

DOI: 10.1103/PhysRevB.83.174304

We derive interatomic potentials for zinc blende InAs, InP, GaAs, and GaP semiconductors with possible applications in the realm of nanostructures. The potentials include bond stretching interaction between the nearest and next-nearest neighbors, a three-body term, and a long-range Coulomb interaction. The optimized potential parameters are obtained by (i) fitting to bulk phonon dispersions and elastic properties and (ii) constraining the parameter space to deliver well- behaved potentials for the structural relaxation and vibrational properties of nanostructure clusters. The targets are thereby calculated by density functional theory for clusters of up to 633 atoms. We illustrate the new capability by the calculation Kleinman and Gruneisen parameters and of the vibrational properties of nanostructures with 3 to 5.5 nm diameter.

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