Variable-charge interatomic potentials for molecular-dynamics simulations of TiO2

Research was conducted to develop an interatomic potential model for molecular-dynamics simulations of TiO2 (rutile) based on the formalism of FH Streitz and JW Mintmire in which atomic charges vary dynamically based on the generalized electronegativity equalization principle. The characteristic properties of the Ti-O bonding that play an important role in reproducing the macroscopic and microscopic quantities were elucidated using detailed analyses of the calculated electric-dipole oscillations.