Antiferromagnetic CuMnAs: Ab initio description of finite temperature magnetism and resistivity

Noncollinear magnetic moments in antiferromagnets (AFM) lead to a complex behavior of electrical transport, even to a decreasing resistivity due to an increasing temperature. Proper treatment of such phenomena is required for understanding AFM systems at finite temperatures; however first-principles description of these effects is complicated. With ab initio techniques, we investigate three models of spin fluctuations (magnons) influencing the transport in AFM CuMnAs; the models are numerically feasible and easily implementable to other studies. We numerically justified a fully relativistic collinear disordered local moment approach and we present its uncompensated generalization. A saturation or a decrease of resistivity caused by magnons, phonons, and their combination (above approx. 400 K) was observed and explained by changes in electronic structure. Within the coherent potential approximation, our finite-temperature approaches may be applied also to systems with impurities, which are found to have a large impact not only on residual resistivity, but also on canting of magnetic moments from the AFM to the ferromagnetic (FM) state.
Comment: 25 pages, 8 figures, 2 tables; accepted version to JMMM