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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

TiIn is Tetraauricupride structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ti is bonded to four equivalent Ti and eight equivalent In atoms to form TiTi4In8 cuboctahedra that share corners with twelve equivalent TiTi4In8 cuboctahedra, edges with eight equivalent TiTi4In8 cuboctahedra, edges with sixteen equivalent InTi8In4 cuboctahedra, faces with eight equivalent InTi8In4 cuboctahedra, and faces with ten equivalent TiTi4In8 cuboctahedra. All Ti–Ti bond lengths are 3.01 Å. All Ti–In bond lengths are 3.01 Å. In is bonded to eight equivalent Ti and four equivalent In atoms to form InTi8In4 cuboctahedra that share corners with twelve equivalent InTi8In4 cuboctahedra, edges with eight equivalent InTi8In4 cuboctahedra, edges with sixteen equivalent TiTi4In8 cuboctahedra, faces with eight equivalent TiTi4In8 cuboctahedra, and faces with ten equivalent InTi8In4 cuboctahedra. All In–In bond lengths are 3.01 Å.

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↗