Theoretical Study of Possible Iridium Ditelluride Phases Attainable under High Pressure

Authors: Jobic S.¹; Brec R.¹; Pasturel A.²; Koo H.-J.³; Whangbo M.-H.³

Source: Journal of Solid State Chemistry, Volume 162, Number 1, November 2001 , pp. 63-68(6)

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Abstract:

We examined the feasibility of preparing new high-pressure polymorphs of IrTe₂ by determining the relative energies and unit cell volumes of known and hypothetical forms of IrTe₂ on the basis of first-principles electronic band structure calculations using the Vienna ab initio simulation package (VASP). The IrTe₂ polymorphs included in our analysis are three known phases, i.e., the polymeric CdI₂-type, pyrite-type, and monoclinic IrTe₂ phases, as well as four hypothetical phases, i.e., ramsdelite-type, pyrolusite-type, IrS₂-type, and marcasite-type phases. The charge balances of these IrTe₂ phases were analyzed by carrying out extended Hückel tight-binding electronic band structure calculations for the crystal structures optimized by VASP calculations. Copyright 2001 Elsevier Science.

Language: English

Document Type: Research article

Affiliations: 1: Institut des Matériaux Jean Rouxel, 2 rue de la Houssinière, Nantes Cedex 3, 44322, France 2: Laboratoire de Physique Numérique, CNRS, 25 avenue des Martyrs, Grenoble, 38042, France 3: Department of Chemistry, North Carolina State University, Raleigh, North Carolina, 27695-8204

Publication date: 2001-11-01