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)
Publisher: Academic Press
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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
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