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

Pramana

E Talebian¹  A Abdi¹  M Talebian1¹ 

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

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

DOI  :  

学科分类：物理（综合）

来源: Indian Academy of Sciences

【 摘 要 】

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 H16Si7O6 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.

【 授权许可】

Unknown