Interatomic force constants from first-principles: the case of alpha-quartz
1994
We describe a method for calculating the interatomic force constants in crystalline insulators, from first principles, with explicit inclusion of the long-ranged anisotropic dipole-dipole interaction. Using this technique, the dynamics of α-quartz, a model for tetrahedrally bonded silica, is investigated: we examine the range of interatomic forces, their anisotropy, their longitudinal and transverse character, and the importance of the dipole-dipole contribution. These force constants provide an extensive database for testing semiempirical interatomic potentials used in silica molecular-dynamics simulations.
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