Date of Original Version

1-8-2013

Type

Article

Rights Management

©2013 American Physical Society

Abstract or Description

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 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.

DOI

http://dx.doi.org/10.1103/PhysRevB.87.100201

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Published In

Physical Review B, 87, 100201(R).