Interatomic force constants from first principles: The case of α-quartz
- 1 November 1994
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 50 (17) , 13035-13038
- https://doi.org/10.1103/physrevb.50.13035
Abstract
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.Keywords
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