1301.0744 (M. Mihalkovic et al.)

Prediction of stable insulating intermetallic compounds    [PDF]

M. Mihalkovic, M. Krajci, M. Widom

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.

View original: http://arxiv.org/abs/1301.0744