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We obtained an approximation of the force field of α-quartz crystal using a new idea of applying density functional theory [J Purton, R Jones, C R A Catlow and M Leslie, Phys. Chem. Minerals19, 392 (1993)]. Our calculations were based on B3LYP Hamiltonian [A N Lazarev and A P Mirgorodsky, Phys. Chem. Minerals18, 231 (1991)] in 6−311+G(2d) basis set for H16Si7O6 cluster and included a unit cell of...
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