Ab initio construction of magnetic phase diagrams in alloys: The case of Fe${}_{1-x}$Mn${}_x$Pt

Abstract

A first-principles approach to the construction of concentration-temperature magnetic phase diagrams of metallic alloys is presented. The method employs self-consistent total energy calculations based on the coherent potential approximation for partially ordered and noncollinear magnetic states and is able to account for competing interactions and multiple magnetic phases. Application to the Fe${}_{1-x}$Mn${}_x$Pt "magnetic chameleon" system yields the sequence of magnetic phases at T=0 and the c-T magnetic phase diagram in good agreement with experiment, and a new low-temperature phase is predicted at the Mn-rich end. The importance of non-Heisenberg interactions for the description of the magnetic phase diagram is demonstrated.

5 pages and 6 figures plus added supplemental material. Post-review version accepted in Phys. Rev. Lett. Improved fitting procedure, some changes in figures

References in corpus (3)

• Fluctuating local moments, itinerant electrons and the magnetocaloric effect: the compositional hypersensitivity of FeRh
• Origin of the spin reorientation transitions in (Fe${}_{1-x}$Co${}_x$)${}_2$B alloys
• What is the minimal model of magnetic interactions in Fe-based superconductors?

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