Theoretical Study of Possible Iridium Ditelluride Phases Attainable under High Pressure

✍ Scribed by S. Jobic; R. Brec; A. Pasturel; H.-J. Koo; M.-H. Whangbo

• Publisher: Elsevier Science
• Year: 2001
• Tongue: English
• Weight: 359 KB
• Volume: 162
• Category: Article
• ISSN: 0022-4596
• DOI: 10.1006/jssc.2001.9341

✦ Synopsis

We examined the feasibility of preparing new high-pressure polymorphs of IrTe 2 by determining the relative energies and unit cell volumes of known and hypothetical forms of IrTe 2 on the basis of 5rst-principles electronic band structure calculations using the Vienna ab initio simulation package (VASP). The IrTe 2 polymorphs included in our analysis are three known phases, i.e., the polymeric CdI 2 -type, pyrite-type, and monoclinic IrTe 2 phases, as well as four hypothetical phases, i.e., ramsdelite-type, pyrolusite-type, IrS 2 -type, and marcasite-type phases. The charge balances of these IrTe 2 phases were analyzed by carrying out extended HuK ckel tight-binding electronic band structure calculations for the crystal structures optimized by VASP calculations.