Double Helix Magnetic Order in CrAs with MnP-Type Crystal Structure

The transition metal pnictide CrAs exhibits superconductivity in the vicinity of a helimagnetic phase, where it has been found that the propagation vector is parallel to the c-axis and the magnetic moments lie in the a-b plane. Here we use ab initio calculations to study the magnetic interactions in the material. Mapping onto a Heisenberg Hamiltonian, we calculate the magnetic exchanges with LDA+U calculations and we unveil the origin of the magnetic frustration. Finally, we reproduce the double helix magnetic order with the propagation vector Q = (0, 0, 0.456) and we obtain the magnetic transition temperature TNthrough Monte Carlo simulations of the specific heat. Due to the limitations of the use of the Heisenberg Hamiltonian for itinerant magnetic systems, the theoretical TNunderestimated the experimental value of the pure CrAs. However, our results are in good agreement with those found for the alloy CrAs0.5Sb0.5belonging to the same space group, showing that our result can describe this material class. © 2022 Polish Academy of Sciences. All rights reserved.