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Materials Data on MnPSe3 by Materials Project

MnPSe3 crystallizes in the trigonal R-3 space group. The structure is two-dimensional and consists of three MnPSe3 sheets oriented in the (0, 0, 1) direction. Mn2+ is bonded to six equivalent Se2- atoms to form edge-sharing MnSe6 octahedra. There are three shorter (2.73 Å) and three longer (2.74 Å) Mn–Se bond lengths. P4+ is bonded in a trigonal non-coplanar geometry to three equivalent Se2- atoms. All P–Se bond lengths are 2.22 Å. Se2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Mn2+ and one P4+ atom.

36 MATERIALS SCIENCE↗

Linear magnetoconductivity as a probe of time-reversal symmetry breaking

Several optical experiments have shown that in magnetic materials, the principal axes of response tensors can rotate as an odd function of an applied magnetic field. Here we offer a microscopic explanation of this effect, and we propose a closely related dc transport phenomenon—an off-diagonal symmetric conductivity, linear and odd in a magnetic field, which we refer to as linear magnetoconductivity (LMC). Although LMC has the same functional dependence on a magnetic field as the Hall effect, its origin is fundamentally different: LMC requires time-reversal symmetry to be broken even before a magnetic field is applied, and is therefore a sensitive probe of magnetism. We demonstrate LMC in three different ways: via a tight-binding toy model, a density functional theory calculation on MnPSe3, and a semiclassical treatment. The third approach identifies two distinct mechanisms yielding LMC: momentum-dependent band magnetization and Berry curvature. Finally, we propose an experimental geometry suitable for detecting LMC, and we demonstrate its applicability using Landauer-Büttiker simulations. Our results emphasize the importance of measuring the full conductivity tensor in magnetic materials, and they introduce LMC as a new transport probe of symmetry.

Sunko, V↗