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TiO2 : Bulk Properties and Phonons

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LDA and GGA results (CASTEP) for equilibrium geometry, bulk modulus and compressibility, zero-pressure G-point phonons, and their pressure dependence. TiO2 rutile is an incipient ferroelectric.

The A2u Vibrational Mode As A Function of Strain

 

 

 
 

 

The calculations predict a pressure-induced ferroelectric phase transition to occur at c-axis uniaxial strain ~ 3%

Much less severe conditions than an isotropic negative pressure (Pc~ -4GPa)

Might be achievable by growing on a substrate with a lattice mismatch.

 

Change In Electronic Density Due to the Ferroelectric Transition

 

 

 

Pressure-induced instabilities in bulk TiO2 rutile
B Montanari and N M Harrison,
J. Phys. Condens. Matter 16, 273-292 (2004)

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