Interatomic force constants from first-principles: the case of alpha-quartz

Gonze, Xavier;Charlier, Jean-Christophe;Allan, D.C.;Teter, M.P.
(1994) Physical Review. B, Condensed Matter — Vol. 50, p. R13035-R13038 (1994)

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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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Gonze, X., Charlier, J.-C., Allan, D. C., & Teter, M. P. (1994). Interatomic force constants from first-principles: the case of alpha-quartz. Physical Review. B, Condensed Matter, 50, R13035-R13038. https://doi.org/10.1103/PhysRevB.50.13035 (Original work published 1994)