The type-I antiferromagnetic Weyl semimetal InMnTi${}_2$

Abstract

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 non-trivial linear band crossing close to the Fermi level. The existence of such crossings requires the breaking of either time-reversal or inversion symmetry and is responsible for the exotic physical properties. In this work we identify the full-Heusler compound InMnTi${}_2$, 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 $\mathrm{DFT}+U$ computational setup where all the Hubbard parameters are evaluated from first-principles; thus preserving a genuinely predictive \textit{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.

Improved method description and bibliography

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• Comparative study of magnetic exchange parameters and magnon dispersions in NiO and MnO from first principles
• Current response to axial gauge fields in noncentrosymmetric magnetic Weyl semimetals
• Tunable Magnetic and Topological Phases in EuMnXBi${}_2$ (X=Mn, Fe, Co, Zn) Pnictides