OSA's Digital Library

Chinese Optics Letters

Chinese Optics Letters

| PUBLISHED MONTHLY BY CHINESE LASER PRESS AND DISTRIBUTED BY OSA

  • Vol. 5, Iss. 6 — Jun. 10, 2007
  • pp: 370–372

Study on vibrational modes by group theory and infrared spectra by DFT for calcite crystal

Danhua Lou, Fengjiu Sun, and Lijuan Li  »View Author Affiliations


Chinese Optics Letters, Vol. 5, Issue 6, pp. 370-372 (2007)


View Full Text Article

Acrobat PDF (223 KB)





Browse Journals / Lookup Meetings

Browse by Journal and Year


   


Lookup Conference Papers

Close Browse Journals / Lookup Meetings

Article Tools

Share
Citations
  • Export Citation/Save Click for help

Abstract

The factor group symmetry analysis (FSA) method and position symmetry analysis (PSA) method are used to analyze the vibrational modes of calcite (CaCO3) crystal, respectively. With the activated results of infrared and Raman spectra presented, strong points of each method are concluded. The infrared spectra are studied by using dynamics calculations based on density-functional theory (DFT) with the supercell model of calcite crystal. The frequencies of 27 normal modes are achieved, which are consistent with that by the group symmetry analysis very well, and fit with the experimental results better than the lattice dynamical methods.

© 2007 Chinese Optics Letters

OCIS Codes
(300.1030) Spectroscopy : Absorption
(300.6340) Spectroscopy : Spectroscopy, infrared
(300.6390) Spectroscopy : Spectroscopy, molecular
(300.6450) Spectroscopy : Spectroscopy, Raman

Citation
Danhua Lou, Fengjiu Sun, and Lijuan Li, "Study on vibrational modes by group theory and infrared spectra by DFT for calcite crystal," Chin. Opt. Lett. 5, 370-372 (2007)
http://www.opticsinfobase.org/col/abstract.cfm?URI=col-5-6-370

You do not have subscription access to this journal. Citation lists with outbound citation links are available to subscribers only. You may subscribe either as an OSA member, or as an authorized user of your institution.

Contact your librarian or system administrator
or
Log in to access OSA Member Subscription

You do not have subscription access to this journal. Cited by links are available to subscribers only. You may subscribe either as an OSA member, or as an authorized user of your institution.

Contact your librarian or system administrator
or
Log in to access OSA Member Subscription

« Previous Article

OSA is a member of CrossRef.

CrossCheck Deposited