Naslov
Lattice dynamics and Raman spectrum of rutile TiO2: the role of soft phonon modes in pressure induced phase transition

Autori
Lukačević, Igor ; Gupta, Sanjeev K. ; Jha, Prafulla K. ; Kirin, Davor

Izvornik
Materials chemistry and physics (0254-0584) 137 (2012), 1; 282-289

Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni

Ključne riječi
oxides; ab initio calculations; lattice dynamics; phase transitions

Sažetak
Using the plane-wave pseudopotential technique based on the first-principles density functional perturbation theory (DFPT), we have studied the vibrational properties and Raman susceptibility tensor at ambient and high pressure of rutile phase of TiO$_2$. Full phonon dispersion curves and phonon densities of states with projected phonon density of states and Raman tensors at high pressures are calculated and given. It is found that rutile TiO$_2$ shows a pressure induced phase transition, especially when lattice dynamical instabilities are involved, like the soft phonon modes, at a hydrostatic pressure lower than 10 GPa. An analyses of the vibrational displacements is given. The possibility to use Raman line intensities as an additional tool in the study of phase transitions is also discussed.

Izvorni jezik
Engleski

Znanstvena područja
Fizika

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