• A Abdi

Articles written in Pramana – Journal of Physics

• 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

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.

• Pramana – Journal of Physics

Current Issue
Volume 93 | Issue 5
November 2019

• Editorial Note on Continuous Article Publication

Posted on July 25, 2019