Lattice dynamics and Raman spectrum of rutile TiO2: the role of soft phonon modes in pressure induced phase transition (CROSBI ID 186130)
Prilog u časopisu | izvorni znanstveni rad | međunarodna recenzija
Podaci o odgovornosti
Lukačević, Igor ; Gupta, Sanjeev K. ; Jha, Prafulla K. ; Kirin, Davor
engleski
Lattice dynamics and Raman spectrum of rutile TiO2: the role of soft phonon modes in pressure induced phase transition
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.
oxides; ab initio calculations; lattice dynamics; phase transitions
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Podaci o izdanju
137 (1)
2012.
282-289
objavljeno
0254-0584
10.1016/j.matchemphys.2012.09.022