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arXiv · 1301.0744

Prediction of stable insulating intermetallic compounds

M. Mihalkovic·M. Krajci·M. Widom
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Abstract

We explore the stability of structure exhibiting hybridization gaps across a broad range of binary and ternary intermetallic compositions by means of band structure and total energy calculations. This search reveals previously unknown metal-based insulators, some with large gaps exceeding 1 eV, such as Al2Fe and Al4IrRe. We confirm large gaps using a hybrid density functional including exact exchange, and predict a gap of 2.2 eV for AlMnSi in the Pearson type tP6 structure, which is a chemically ordered ternary variant of the prototype MoSi2 (Pearson type tI6) structure.

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M. Mihalkovic, M. Krajci, M. Widom. 2013-01-07. Prediction of stable insulating intermetallic compounds. https://doi.org/10.1103/physrevb.87.100201

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