A first principles study of cubic IrO 2 polymorph

E. Deligoz (), K. Colakoglu and Y. O. Ciftci

The European Physical Journal B: Condensed Matter and Complex Systems, 2007, vol. 60, issue 4, 477-481

Abstract: We have studied structural, thermodynamic, elastic, and electronic properties of cubic IrO 2 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. Copyright EDP Sciences/Società Italiana di Fisica/Springer-Verlag 2007

Keywords: 62.20.-x Mechanical properties of solids; 62.20.Dc Elasticity; elastic constants; 71.22.+i Electronic structure of liquid metals and semiconductors and their alloys (search for similar items in EconPapers)
Date: 2007
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DOI: 10.1140/epjb/e2008-00006-4

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