Disorder and Itinerant Magnetism in Full Heusler Pd₂TiIn

Abstract

We report electronic and magnetic properties of full Heusler Pd2TiIn based on first principles calculations. This compound has been variously characterized as magnetic or non-magnetic. We use first principles calculations with accurate methods to reexamine this issue. We find that ideal ordered Heusler Pd2TiIn remains non-magnetic, in accord with prior work. However, we do find that it is possible to explain the magnetism seen in experiments through disorder and in particular we find that site disorder can lead to moment formation in this compound. In addition, we find an alternative low energy cubic crystal structure, which will be of interest to explore experimentally.