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Publication# Type-I antiferromagnetic Weyl semimetal InMnTi2

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 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.

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Weyl semimetal

Weyl fermions are massless chiral fermions embodying the mathematical concept of a Weyl spinor. Weyl spinors in turn play an important role in quantum field theory and the Standard Model, where they are a building block for fermions in quantum field theory. Weyl spinors are a solution to the Dirac equation derived by Hermann Weyl, called the Weyl equation. For example, one-half of a charged Dirac fermion of a definite chirality is a Weyl fermion. Weyl fermions may be realized as emergent quasiparticles in a low-energy condensed matter system.

Fermi level

The Fermi level of a solid-state body is the thermodynamic work required to add one electron to the body. It is a thermodynamic quantity usually denoted by μ or EF for brevity. The Fermi level does not include the work required to remove the electron from wherever it came from. A precise understanding of the Fermi level—how it relates to electronic band structure in determining electronic properties; how it relates to the voltage and flow of charge in an electronic circuit—is essential to an understanding of solid-state physics.

Fermi energy

The Fermi energy is a concept in quantum mechanics usually referring to the energy difference between the highest and lowest occupied single-particle states in a quantum system of non-interacting fermions at absolute zero temperature. In a Fermi gas, the lowest occupied state is taken to have zero kinetic energy, whereas in a metal, the lowest occupied state is typically taken to mean the bottom of the conduction band. The term "Fermi energy" is often used to refer to a different yet closely related concept, the Fermi level (also called electrochemical potential).

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