Unusual Compression Behavior of Columbite TiO2 via First-Principles Calculations

Details Unusual Compression Behavior of Columbite TiO2 via First-Principles Calculations Unusual Compression Behavior of Columbite TiO2 via First-Principles Calculations

2010-04-25

arxiv.org/abs/1004.4321v1

Phys. Rev. B 82, 060102 (R) (2010)

Physics

Condensed Matter

Materials Science

htwang@nankai.edu.cn or xfzhou@nankai.edu.cn

Scientific paper

10.1103/PhysRevB.82.060102

The physical mechanisms behind the reduction of the bulk modulus of a high-pressure cubic TiO2 phase are confirmed by first-principles calculations. An unusual and abrupt change occurs in the dependence of energy on pressure at 43 GPa, indicating a pressure-induced phase transition from columbite TiO2 to a newly-identified modified fluorite TiO2 with a Pca21 symmetry. Oxygen atom displacement in Pca21 TiO2 unexpectedly reduces the bulk modulus by 34% relative to fluorite TiO2. This discovering provides a direct evidence for understanding the compressive properties of such groups of homologous materials

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