High pressure phase transitions in SnO2 polymorphs by first-principles calculations Academic Article

abstract

• The structural and mechanical properties of SnO2 polymorphs are investigated by the calculations of first-principles density functional theory (DFT) which employs Generalized Gradient Approximation (GGA) parameterized by Perdew-Burke-Ernzerhof (PBE). Structural parameters are in good agreement with experimental and other theoretical results. Pressure induced phase transitions have occurred in the following sequence: the rutile-type the CaCl 2-type at 7.59 GPa, the CaCl2-type the -PbO2-type at 11.50 GPa, the -PbO2-type the pyrite-type at 18.70 GPa, the pyrite-type the ZrO 2-type at 25.69 GPa, the ZrO2-type the cotunnite-type at 32.71 GPa, the cotunnite-type the fluorite-type at 19.70 GPa. The mechanical properties of these polymorphs such as bulk modulus B0 and its first derivative B0 and the elastic stiffness constants of them are calculated. It is shown that the results determined in this study are compatible with the experimental and other theoretical calculations. 2013 Elsevier B.V. All rights reserved.

authors

• Cagin, Tahir

published proceedings

• JOURNAL OF ALLOYS AND COMPOUNDS

author list (cited authors)

• Erdem, I., Kart, H. H., & Cagin, T.

citation count

• 24

complete list of authors

• Erdem, I||Kart, HH||Cagin, T

publication date

• February 2014

publisher

• Elsevier  Publisher

published in

• Journal of Alloys and Compounds  Journal

keywords

• Density Functional Theory
• Elastic Stiffness Constants
• Phase Transitions
• SnO2
• Structural Properties

Digital Object Identifier (DOI)

• 10.1016/j.jallcom.2013.10.238

start page

• 638

end page

• 645

volume

• 587

URL

• http%3A%2F%2Fdx.doi.org%2F10.1016%2Fj.jallcom.2013.10.238