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All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Disorder and Itinerant Magnetism in Full Heusler Pd 2 TiIn

We report electronic and magnetic properties of full Heusler Pd 2 TiIn 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 Pd 2 TiIn remains non-magnetic, in accord with prior work. Furthermore, 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiIN by Materials Project

TiNI crystallizes in the orthorhombic Pmmn space group. The structure is two-dimensional and consists of one TiNI sheet oriented in the (0, 0, 1) direction. Ti4+ is bonded in a 4-coordinate geometry to four equivalent N3- and two equivalent I1- atoms. There are two shorter (2.02 Å) and two longer (2.04 Å) Ti–N bond lengths. Both Ti–I bond lengths are 2.83 Å. N3- is bonded in a see-saw-like geometry to four equivalent Ti4+ atoms. I1- is bonded in a distorted L-shaped geometry to two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗