Naslov
High-pressure Raman spectra of TiO_2

Autori
Lukačević, Igor ; Kirin, Davor ; Gupta, Sanjev K. ; Jha, Prafullaj K.

Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, sažetak, znanstveni

Izvornik
Book of Abstracts / Gebauer, R. ; Mauri, F. ; Vanderbilt D. - Trst : International Centre for Theoretical Physics (ICTP), 2011, 49-49

Skup
15th International Workshop on computational Physics and Materials Science: Total Energy and Force Methods

Mjesto i datum
Trst, Italija, 13.01.2011. - 15.01.2011

Vrsta sudjelovanja
Poster

Vrsta recenzije
Nije recenziran

Ključne riječi
high pressure ; Raman spectra ; TiO_2 ; DFPT

Sažetak
Intensities of Raman lines are important part of the information contained in the vibrational spectra of crystals. Due to the changes in the crystal structure as a response to external perturbation (like pressure or temperature), the frequencies, as well as the intensities of Raman active modes change under external influence. The intensity of Raman lines are important information about the properties of studied system, but are usually not used very much. A Raman study of a oriented single crystal gives information about the components of Raman tensor for various Raman active modes. We calculated intensities of Raman modes of tetragonal rutile structure with space group P4_2/mnm of TiO_2 crystal at various pressures. The ABINIT density functional program package is used for the calculation of vibrational frequencies and Raman tensor components. The values given by calculations are in a fair agreement with the observed positions of phonons as a function of pressure. The possibility to use Raman intensities as additional tool in the study of phase transitions is discussed.

Izvorni jezik
Engleski

Znanstvena područja
Fizika

POVEZANOST RADA