Prediction of stable insulating intermetallic compounds

TL;DR

This paper identifies new stable insulating intermetallic compounds through computational methods, revealing large band gaps and confirming their insulating nature with advanced density functional calculations.

Contribution

It introduces a systematic computational approach to discover previously unknown metal-based insulators with large band gaps.

Findings

Discovery of new insulating intermetallic compounds like Al2Fe and Al4IrRe.

Confirmation of large band gaps exceeding 1 eV using hybrid density functional calculations.

Prediction of a 2.2 eV gap for AlMnSi in a specific crystal structure.

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.