Interplay between magnetic, metal/insulator and topological phases in Hg1−xMnxTe alloys: prediction of a ferromagnetic Weyl semimetal at x = 0.25
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Universidade Federal de Minas Gerais
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We report a theoretical investigation of magnetic, electronic, and topological properties of Hg1−xMnxTe alloys. We consider periodic structures with Mn concentrations as x = 0, 0.25, 0.5, 0.75, and 1. Our hybrid DFT/Hartree–Fock calculations for the bandgaps of antiferromagnetic (ground-state) phases are in good agreement with experiments. The calculations also show that the modification of the magnetic ordering from anti- to ferromagnetic leads to a significant bandgap reduction, resulting in a metal/insulator transition at higher Mn concentrations. We show that a ferromagnetic Weyl semimetal phase is achieved for x = 0.25, where a single pair of Weyl nodes mirrored by the point in the momentum space is observed. The non-trivial topological property of the ferromagnetic Hg0.75Mn0.25Te is confirmed by the calculation of the chirality of each Weyl node, which are connected by a surface Fermi arc of a semi infinite Hg0.75Mn0.25Te.
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Magnetismo, Ligas, Teoria do funcional da densidade
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Weyl semimetal, Magnetism, Alloys, Density functional theory
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https://iopscience.iop.org/article/10.1088/1361-648X/ab3270