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Density functional theory; Raman; cluster models; normal modes; Hessian matrix; quartz.

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. Minerals 19, 392 (1993)]. Our calculations were based on B3LYP Hamiltonian [A N Lazarev and A P Mirgorodsky, Phys. Chem. Minerals 18, 231 (1991)] in $6−311+$G(2d) basis set for H$_{16}Si₇O₆ cluster and included a unit cell of the lattice. The advantage of our method is the increase in the speed of calculations and the better adaption of simulation results with the experimental data.

M Talebian¹ E Talebian¹ A Abdi¹

1. Physics Department, Faculty of Science, Urmia University-Urmia, P.O. Box 165, Iran

Published

May 2012

Manuscript received

8 November 2011

Manuscript revised

4 January 2012

Accepted

11 January 2012