First principle electronic structure calculations of ternary alloys Hg1−xMnxTe in zinc-blende structure

Theoretical Study of the Stability and Electronic Properties of HgMnTe Alloys

“…The obtained coefficient of determination R 2 for the fit was 0.984, showing that the evaluated lattice parameter ( a 0 ) dependence on the Mn concentration follows a linear trend as a 0 = (6.650 ± 0.013) − (0.28 ± 0.02) x . Our results are, then, in good agreement with Verma et al, in which, from their published results obtained with the LAPW method, we have found a 0 = (6.6506 ± 0.0008) − (0.2867 ± 0.0014) x . This means that, in the zincblende structure, the lattice parameter dependence on Mn concentration follows the Vegard rule.…”

“…The evaluated spin‐polarized GGA electronic band structures close to the band gap region of Hg 1− x Mn x Te for x = 0.0, 0.25, 0.50, 0.75, and 1.0, are shown in Figure . We would like to mention that these results are in good agreement with the previous theoretical results . In fact, the top of the VB and the bottom of the CB are located at the Γ point.…”

“…As observed by Verma et al, our evaluated GGA band structures show that the exchange interaction between the band electrons and Mn 2+ ions modifies the HgMnTe band structures, and this material behaves as a semimetal for 0 < x < 0.75, becoming a semiconductor for x = 1.0. This is in a clear disagreement with the experimental features published in the literature, which have indicated that, for x > 0.1, these alloys behave as a semiconducting material.…”

“…Concerning to the HgMnTe band structures, in a recent work published by Verma et al, these were published together with some other properties and were evaluated by the framework of the density functional theory (DFT) within the generalized gradient approximation (GGA) functional using the WIEN2K code . From their results, while the Hg 1− x Mn x Te latice parameters at different Mn concentrations x exhibit Vegard's law, as expected, the band structures were found to show semi‐metallic characteristic (small overlap between the top of the last VB and the bottom of the first CB) for 0 ≤ x ≤ 0.75 and a half metallic character (metallic to electrons with a spin orientation and insulator to those with opposite spin orientation) for x = 1.0, in disagreement with the experimental findings .…”

Interplay between magnetic, metal/insulator and topological phases in Hg1−xMnxTe alloys: prediction of a ferromagnetic Weyl semimetal atx = 0.25

“…Our hybrid DFT/Hartree-Fock calculations for the bandgaps of antiferromagnetic (ground-state) phases are in good agreement with experiments. In contrast, standard DFT calculations strongly underestimate bandgaps (leading to non-existing metallic phases) and overestimate energy differences between magnetic structures [29]. 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.…”