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A Rational Approach to IrPTe – DFT and CalPhaD Studies on Phase Stability, Formation, and Structure of IrPTe
Author(s) -
Pielnhofer Florian,
Schöneich Michael,
Lorenz Tobias,
Yan Wenjie,
Nilges Tom,
Weihrich Richard,
Schmidt Peer
Publication year - 2015
Publication title -
zeitschrift für anorganische und allgemeine chemie
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.354
H-Index - 66
eISSN - 1521-3749
pISSN - 0044-2313
DOI - 10.1002/zaac.201500149
Subject(s) - calphad , metastability , thermodynamics , electronic structure , chemistry , phase (matter) , density functional theory , stability (learning theory) , chemical stability , quantum chemical , structural stability , semiconductor , computational chemistry , chemical physics , materials science , phase diagram , molecule , physics , organic chemistry , machine learning , structural engineering , engineering , optoelectronics , computer science
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 IrTe 2 and IrP 2 . 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, IrTe 2 and IrP 2 , 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 (Δ E g = 0.5 eV) semiconductor.