Ab initio calculations of electrical magnetochiral anisotropy with Wannier interpolation

Structural chirality produces characteristic responses that change signs with handedness. An example is electrical magnetochiral anisotropy (eMChA), a linear change in the resistivity of the chiral conductor in a magnetic field. A strong eMChA was recently reported in p-doped tellurium [1,2]. Motivated by these works, we have developed an ab initio methodology for evaluating the eMChA response of chiral crystals. We use the semiclassical Berry-Boltzmann formalism within the constant relaxation-time approximation to express the Ohmic current at order $E^2B$ in terms of the band energies, Berry curvature, and intrinsic orbital moment of the Bloch states, which we then evaluate numerically using Wannier interpolation. We report preliminary results for tellurium as a function of temperature and doping concentration and compare with the experiment. With an effective model, we find the velocity on the Fermi surface governs the behavior of the eMChA conductivity.

[1] G. Rikken and N. Avarvari, Phys. Rev. B 99, 245153 (2019).

[2] F. Calavalle et al. Nat. Mater. 21, 526 (2022).