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A rational approach to IrPTe – DFT and CalPhaD studies on phase stability, formation and structure of IrPTe

Pielnhofer, F. ; Schöneich, Michael ; Lorenz, T. ; Yan, W. ; Nilges, Tom ; Weihrich, Richard ; Schmidt, Peer



Abstract

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) ...

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