A Rational Approach to IrPTe – DFT and CalPhaD Studies on Phase Stability, Formation, and Structure of IrPTe1. Issue 6 (15th May 2015)

• Record Type: Journal Article
• Authors: Pielnhofer, Florian; Schöneich, Michael; Lorenz, Tobias; Yan, Wenjie; Nilges, Tom; Weihrich, Richard; Schmidt, Peer
• Is Part Of: Zeitschrift für anorganische und allgemeine Chemie. Volume 641:Issue 6(2015)
• Page Start: 1099
• Page End: 1105
• Publication Date: 2015-05-15
• Subjects: Chemistry, Inorganic -- Periodicals; Chemistry -- Periodicals; 540
• DOI: 10.1002/zaac.201500149
• Languages: English
• ISSNs: 0044-2313

Abstract

<abstract abstract-type="main" xml:lang="en"> <title>Abstract</title> <p>Phase formation, stability, crystal and electronic structures of IrPTe are investigated from experiment and quantum chemical calculations. The phase formation is studied from thermodynamic data and CalPhaD modeling. Applying a high‐temperature gas‐balance a formation pathway for IrPTe is studied from the elements and the binary parent compounds IrTe₂ and IrP₂. The obtained paracostibite (CoSbS) type structure contains rarely occurring heteroatomic P–Te dumbbells. The stability of IrPTe and the found structure is studied from DFT calculations with respect to the elements, IrTe₂ and IrP₂, and possible polymorphs. Probable metastable modifications with <italic>XY</italic> dumbbells (as known for isoelectronic compounds like CoAsS) are obtained from systematic DFT modelling. Phase transitions are predicted form the equation of states (EOS). According to its electronic band structure IrPTe is predicted as small gap (Δ<italic>E_g</italic> = 0.5 eV) semiconductor.</p> </abstract>