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Electronic structure and magnetic properties of Mn1−xCrxSb alloys

The electronic structure and magnetic properties of Mn1−xCrxSb alloys were investigated for the full concentration range. The stability of the concentration-dependent magnetic structure of the alloys were analysed on the basis of spin–spiral calculations as well as using the Monte Carlo (MC) simulations based on the Heisenberg model with the exchange coupling parameters calculated from first-principles. A leading contribution to the canted magnetic structure in Mn1−xCrxSb is the competition of the direct Cr–Cr and Mn–Mn exchange interactions having opposite signs. Furthermore, a strong impact of long-distance RKKY-type interactions is demonstrated. MC simulations at finite temperature were used to obtain the magnetic phase diagram for Mn1−xCrxSb alloys, which is in reasonable agreement with the experimental data.