Eur. Phys. J. B 60, 477-481 (2007)
https://doi.org/10.1140/epjb/e2008-00006-4

A first principles study of cubic IrO₂ polymorph

¹ Aksaray University, Department of Physics, 68100, Aksaray, Turkey
² Gazi University, Department Of Physics, Teknikokullar, 06500, Ankara, Turkey

Corresponding author: ^a edeligoz@yahoo.com

Received: 7 March 2007
Revised: 15 September 2007
Published online: 16 January 2008

Abstract

We have studied structural, thermodynamic, elastic, and electronic properties of cubic IrO₂ polymorph via ab initio calculations within the LDA and GGA approximations. Basic physical properties, such as lattice constant, bulk modulus, second-order elastic constants (C_ij), and the electronic band structures are calculated, and compared with available experimental values. We have, also, predicted the Young's modulus, Poison's ratio (ν), Anisotropy factor (A), sound velocities, and Debye temperature.