Highlights

Raman and materials characterisation


1) Theory vs. Experimental Raman spectra

(Example: NaAlH4)















2) Origin of Raman modes

















(To see the animated file click here NaAlH4 )

3) Raman spectra and phase identification


















4) Thin film characterisation using Raman















Ref: RSC Advances 2, 6315-6322(2012).

5) Raman spectra as a function of pressure
















6) Raman in nano phase materials


Raman spectra as a function of particle size in NaAlH4 .

Ir spectra and materials characterisation


1) Theory vs. Experimental ir spectra
















We try to identify the H and D positions in the Ca3(BD4)3(BO3) phase. Hence, we have replaced the H atom by D in the H1 to H7 sites. From the theoretical simulation we conclude that statistically H occupies D1 to D7 sites randomly. It does not occupy any single well-defined crystallographic sites. (for more details see J. Mater. Chem.; 21, 2011, 7188) )

2) Origin of ir modes

(Example: NaAlH4 )

3) Ir spectra and phase identification


Latest news

One can find the following properties/data for the available compounds:

1) Raman and IR active frequencies and intensity.

2) Optical dielectric permittivity and molecular polarizability.

3) Born effective charges (also known as atomic polarizability tensors)

4) Single crystal elastic constants (Cij, etc.)

5) NMR related parameters (Iso, Aniso, Cq, etc.) more ...

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