Double-helix magnetic order in CrAs with Pnma space group

TL;DR

This study uses ab initio calculations and Monte Carlo simulations to elucidate the double-helix magnetic order in CrAs, revealing the origin of magnetic frustration and estimating the transition temperature within the constraints of the Heisenberg model.

Contribution

The paper provides a detailed theoretical analysis of CrAs's magnetic interactions, reproducing its double-helix order and exploring the magnetic frustration mechanism.

Findings

Reproduced the double helix magnetic order with Q = (0, 0, 0.456)

Calculated the magnetic transition temperature TN

Identified the origin of magnetic frustration in CrAs

Abstract

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 ab 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 by using LDA+U calculations and we unveil the origin of the magnetic frustration. Finally, we reproduce the double helix magnetic order with a propagation vector Q = (0, 0, 0.456) and we obtain the magnetic transition temperature TN through Monte-Carlo simulations of the specific heat. Due to the limitations of the use of the Heisenberg Hamiltonian for itinerant magnetic systems, the theoretical TN underestimated the experimental value of the pure CrAs. However, our results are in good agreement with those found for the alloy CrAs0.5Sb0.5 belonging to the same space group, showing that our result can describe this material class.