Ab Initio Construction of Magnetic Phase Diagrams in Alloys: The Case of Fe(1-x)Mn(x)Pt.
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.
Department of Physics and Astronomy and Nebraska Center for Materials and Nanoscience, University of Nebraska-Lincoln, Lincoln, Nebraska 68588, USA.|Centre for Modeling and Simulation, Savitribai Phule University of Pune, Ganeshkhind, Pune 411007, India.
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BS
Pujari
Department of Physics and Astronomy and Nebraska Center for Materials and Nanoscience, University of Nebraska-Lincoln, Lincoln, Nebraska 68588, USA.
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P
Larson
Ames Laboratory, Ames, Iowa 50011, USA.
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VP
Antropov
Department of Physics and Astronomy and Nebraska Center for Materials and Nanoscience, University of Nebraska-Lincoln, Lincoln, Nebraska 68588, USA.
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Belashchenko