• The calculation of active Raman modes of 𝛼-quartz crystal via density functional theory based on B3LYP Hamiltonian in $6–311+$G(2d) basis set

• # Fulltext

https://www.ias.ac.in/article/fulltext/pram/078/05/0803-0810

• # Keywords

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

• # Abstract

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.

• # Author Affiliations

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

• # Pramana – Journal of Physics

Volume 96, 2022
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Continuous Article Publishing mode

• # Editorial Note on Continuous Article Publication

Posted on July 25, 2019