Prediction of stable insulating intermetallic compounds

  title={Prediction of stable insulating intermetallic compounds},
  author={M. Mihalkovi{\vc} and Marian Kraj{\vc}{\'i} and Michael Widom},
  journal={Physical Review B},
We explore the stability of structures 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 Al${}_{2}$Fe and Al${}_{4}$IrRe. 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… 
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