The ABINIT Users Mailing List ( CLOSED )

[Philippe GHOSEZ <Philippe.Ghosez@ulg.ac.be>]

Dear Chol-Jun,

yes indeed, this is directly accessible within ABINIT.
You can  look at the following papers :

*** for the formalism related to IR reflectivity spectra :

- X. Gonze and C. Lee, 
PHYSICAL REVIEW B 55, 10355  (1997).

and Raman spectra :

- Nonlinear optical susceptibilities, Raman efficiencies, and electro-optic tensors
from first-principles density functional perturbation theory
M. Veithen, X. Gonze, and Ph. Ghosez
PHYSICAL REVIEW B 71, 125107 (2005)

*** for applications on different types of systems look for instance at :

- Theoretical determination of the Raman spectra of MgSiO3 perovskite 
and post-perovskite at high pressure
Caracas R, Cohen,  E 
GEOPHYSICAL RESEARCH LETTERS   33,   L12S05   (2006) 

- Raman spectra and lattice dynamics of cubic gauche nitrogen 
Caracas R 
JOURNAL OF CHEMICAL PHYSICS   127 , 144510   (2007)

- First-principles calculations of the nonlinear optical susceptibilities and Raman 
scattering spectra of lithium niobate
P Hermet, M Veithen and Ph Ghosez
J. Phys.: Condens. Matter 19 (2007) 456202 

- Raman and infrared spectra of multiferroic bismuth ferrite from first principles
P. Hermet, M. Goffinet, J. Kreisel, and Ph. Ghosez
PHYSICAL REVIEW B 75, 220102 R   (2007) 

- Raman Scattering in Crystalline Oligothiophenes: A Comparison between Density
Functional Theory and Bond Polarizability Model
P. Hermet, N. Izard, A. Rahmani, and Ph. Ghosez
J. Phys. Chem. B 2006, 110, 24869-24875

For more examples you should certyainly  search also for more papers by 
Razvan CARACAS.

Best wishes,

Philippe.

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Prof. Philippe GHOSEZ
Universite de Liege
Institut de Physique, Bat. B5
Allee du 6 aout, 17
B- 4000 Sart Tilman
BELGIUM

Phone : ++(32) (0)4-366.36.11
Fax   : ++(32) (0)4-366.36.29
E-mail: Philippe.Ghosez@ulg.ac.be

http://www.ulg.ac.be/phythema
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