Interaction potential for InSb: A molecular dynamics study

Abstract

Molecular dynamics simulation was used to study structural and dynamical properties of InSb. The effective potential takes into account two and three-body interactions, considering atomic-size effects and charge-charge, charge-dipole, and dipole-dipole interactions between 1000 particles, 500 In and 500 Sb, initially within a cubic box of side L=32.397 Å. The effect of hydrostatic pressure and temperature on the structural properties like pair distribution function, coordination number, volume change and bond angle distribution and on dynamical properties like vibrational density of states, phonon anharmonicity, dynamic Debye-Waller factor, thermal expansion coefficient and structural phase transformations are correctly described, in excellent agreement with the experimental results.