Davide Grassano^1*, Luca Binci^1*, Nicola Marzari^1,2*

1 Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, CH-1015 Lausanne, Switzerland

2 Laboratory for Materials Simulations (LMS), Paul Scherrer Institut (PSI), CH-5232, Villigen PSI, Switzerland

* Corresponding authors emails: davide.grassano@epfl.ch, luca.binci@epfl.ch, nicola.marzari@epfl.ch

DOI10.24435/materialscloud:ph-3c [version v1]

Publication date: Aug 03, 2023

How to cite this record

Davide Grassano, Luca Binci, Nicola Marzari, Prediction of a novel type-I antiferromagnetic Weyl semimetal, Materials Cloud Archive 2023.123 (2023), doi: 10.24435/materialscloud:ph-3c.

Description

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 InMnTi₂, as a promising, easy to synthesize, T- and I-breaking Weyl semimetal. 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.

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Keywords

Weyl semimetal topological materials surface properties MARVEL/P3