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    • 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

      M Talebian E Talebian A Abdi

      Research Articles Volume 78 Issue 5 May 2012 pp 803-810

    • Fulltext

       

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      Permanent link:
      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

       

      M Talebian1 E Talebian1 A Abdi1

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

    • Dates

       
      Published
      May 2012
      Manuscript received
      8 November 2011
      Manuscript revised
      4 January 2012
      Accepted
      11 January 2012

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