Characterization of the TiSiO4 structure and its pressure-induced phase transformations: density functional theory study
comunitat-uji-handle:10234/9
comunitat-uji-handle2:10234/7013
comunitat-uji-handle3:10234/8638
comunitat-uji-handle4:
INVESTIGACIONMetadades
Títol
Characterization of the TiSiO4 structure and its pressure-induced phase transformations: density functional theory studyData de publicació
2009Editor
American Physical SocietyISSN
1098-0121Cita bibliogràfica
GRACIA, L.; BELTRÁN, A.; ERRANDONEA, Daniel. Characterization of the TiSiO 4 structure and its pressure-induced phase transformations: Density functional theory study. Physical Review B, 2009, vol. 80, no 9, p. 094105.Tipus de document
info:eu-repo/semantics/articleVersió de l'editorial
http://link.aps.org/doi/10.1103/PhysRevB.80.094105Versió
info:eu-repo/semantics/publishedVersionParaules clau / Matèries
Resum
Theoretical investigations concerning the possible titanium silicate polymorphs have been performed using
density functional theory at B3LYP level. Total-energy calculations and geometry optimizations have been
carried ... [+]
Theoretical investigations concerning the possible titanium silicate polymorphs have been performed using
density functional theory at B3LYP level. Total-energy calculations and geometry optimizations have been
carried out for all phases involved. The following sequence of pressure-driven structural transitions has been
found: CrVO4
-type, Cmcm in parenthesis the transition pressure , → zircon-type, I41
/ amd 0.8 GPa , →
scheelite-type, I41
/ a 3.8 GPa . At higher pressure the last phase is found to be stable at least up to 25 GPa.
The equation of state of the different polymorphs is also reported. We found that the highest bulk modulus
corresponds to the zircon and scheelite phases with values of 248 and 238 GPa, respectively. The orthorhombic
Cmcm phase is the most compressible of all the studied structures with a bulk modulus of 124 GPa, being also
the most stable phase at ambient pressure. Finally, calculations of the electronic structure, vibrational and
dielectric properties of TiSiO4
are also reported [-]
Publicat a
Physical Review, Series B, 2009, v. 80, n. 9Drets d'accés
© American Physical Society
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