Type-I antiferromagnetic Weyl semimetal InMnTi2

Topological materials have been a main focus of studies in the past decade due to their protected properties that can be exploited for the fabrication of new devices. Among them, Weyl semimetals are a class of topological semimetals with nontrivial linear band crossings close to the Fermi level. The existence of such crossings requires the breaking of either time-reversal (T ) or inversion (I) symmetry and is responsible for the exotic physical properties. In this work we identify the full-Heusler compound InMnTi2, as a promising, easy to synthesize, T- and I-breaking Weyl semimetal. To correctly capture the nature of the magnetic state, we employed a novel DFT + U computational setup where all the Hubbard parameters are evaluated from first principles; thus preserving a genuinely predictive ab initio character of the theory. We demonstrate that this material exhibits several features that are comparatively more intriguing with respect to other known Weyl semimetals: the distance between two neighboring nodes is large enough to observe a wide range of linear dispersions in the bands, and only one kind of such node's pairs is present in the Brillouin zone. We also show the presence of Fermi arcs stable across a wide range of chemical potentials. Finally, the lack of contributions from trivial points to the low-energy properties makes the materials a promising candidate for practical devices.