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首页> 外文期刊>Zeitschrift fur Anorganische und Allgemeine Chemie >A Rational Approach to IrPTe - DFT and CalPhaD Studies on Phase Stability, Formation, and Structure of IrPTe
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A Rational Approach to IrPTe - DFT and CalPhaD Studies on Phase Stability, Formation, and Structure of IrPTe

机译：IrPTe的合理方法-DPT和CalPhaD研究IrPTe的相稳定性，形成和结​​构

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摘要

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.
机译：通过实验和量子化学计算研究了IrPTe的相形成，稳定性，晶体和电子结构。从热力学数据和CalPhaD建模研究了相形成。应用高温气体平衡，从元素和二元母体化合物IrTe2和IrP2中研究了IrPTe的形成途径。获得的副肋骨（CoSbS）型结构包含很少发生的杂原子P-Te哑铃。通过对元素IrTe2和IrP2以及可能的多晶型进行DFT计算，研究了IrPTe的稳定性和发现的结构。从系统的DFT建模中可以获得XY哑铃的可能的亚稳态修饰（对于等电子化合物（例如CoAsS）已知）。从状态方程（EOS）预测相变。根据其电子能带结构，IrPTe被预测为小间隙（Delta E-g = 0.5 eV）半导体。

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