Volume 97, Number 5, March 2012
|Number of page(s)||6|
|Section||Condensed Matter: Structural, Mechanical and Thermal Properties|
|Published online||05 March 2012|
Structural, electronic, and dynamical properties of Pca21-TiO2 by first principles
Superconductivity Research Laboratory (SRL), Department of Physics, University of Tehran - North Karegar Ave., P. O. Box 14395-547, Tehran, Iran
2 School of Information Science, Japan Advanced Institute of Science and Technology (JAIST) - Asahidai 1-1, Nomi, Ishikawa 923-1292, Japan
Accepted: 30 January 2012
First-principles calculations of the structural, electronic, and mechanical properties of the modified fluorite structure of TiO2 with Pca21 symmetry are obtained using the plane-wave pseudopotential density functional theory. The results indicate that Pca21-TiO2 is a semiconductor with an indirect band gap. The calculated static dielectric constants are larger than those of anatase and brookite, but they are much smaller than those of rutile. The calculated bulk modulus using the equation of state is in good agreement with that calculated from elastic constants. The calculated bulk modulus is in agreement with a recent theoretical and experimental report, which confirms that the experimentally claimed structure (cubic fluorite phase) can be Pca21-TiO2.
PACS: 63.20.-e – Phonons in crystal lattices / 62.20.D- – Elasticity / 71.15.Mb – Density functional theory, local density approximation, gradient and other corrections
© EPLA, 2012
Current usage metrics show cumulative count of Article Views (full-text article views including HTML views, PDF and ePub downloads, according to the available data) and Abstracts Views on Vision4Press platform.
Data correspond to usage on the plateform after 2015. The current usage metrics is available 48-96 hours after online publication and is updated daily on week days.
Initial download of the metrics may take a while.