Pielnhofer, Florian and Schoeneich, Michael and Lorenz, Tobias and Yan, Wenjie and Nilges, Tom and Weihrich, Richard and Schmidt, Peer (2015) A Rational Approach to IrPTe - DFT and CalPhaD Studies on Phase Stability, Formation, and Structure of IrPTe. ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE, 641 (6). pp. 1099-1105. ISSN 0044-2313, 1521-3749
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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 XY 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 (Delta E-g = 0.5 eV) semiconductor.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | EFFECTIVE CORE POTENTIALS; CHEMICAL-VAPOR TRANSPORT; CRYSTAL-STRUCTURE; MOLECULAR CALCULATIONS; PHOSPHIDE TELLURIDE; PHOSPHORUS; DIAZENIDES; TI2PTE2; PYRITE; ATOMS; Phase stability; Density functional calculations; Gas balance; Thermodynamic modelling; Structure prediction |
| Subjects: | 500 Science > 540 Chemistry & allied sciences |
| Divisions: | Chemistry and Pharmacy > Institut für Anorganische Chemie > Arbeitskreis Dr. Richard Weihrich |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 18 Jul 2019 11:22 |
| Last Modified: | 18 Jul 2019 11:22 |
| URI: | https://pred.uni-regensburg.de/id/eprint/5553 |
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