Electrical magnetochiral anisotropy in trigonal tellurium from first principles

Abstract

Structural chirality gives rise to characteristic responses that change sign with the handedness of the crystal structure. One example is electrical magnetochiral anisotropy (eMChA), a change in resistivity that depends linearly on the applied current and on the magnetic field. Motivated by recent measurements of a strong eMChA in $p$-doped trigonal tellurium, we carry out an \textit{ab initio} study of the eMChA response in this material as a function of temperature and doping concentration. We use the semiclassical Boltzmann transport formalism within the constant relaxation-time approximation to express the bulk eMChA response tensor in terms of the energy dispersion, intrinsic magnetic moment, and Berry curvature of the conduction Bloch states. We find that the orbital Zeeman coupling dominates the calculated response, with smaller contributions coming from the spin Zeeman coupling and from the Berry curvature, and that the effect is maximal when both the current and magnetic field are along the trigonal axis. The calculated data shows a reasonable agreement with the experiments. We provide the open-source code to facilitate further \textit{ab initio} studies of eMChA in other materials.