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Technical Report CMS-TR-20150728


Title Ab Initio Construction of Magnetic Phase Diagrams in Alloys: The Case of Fe1-xMnxPt
Author/s Bhalchandra S. Pujari
Centre for Modeling and Simulation, University of Pune, Pune 411 007 India


P. Larson
Department of Physics and Astronomy and Nebraska Center for Materials and Nanoscience, University of Nebraska-Lincoln, Lincoln, Nebraska 68588, USA


V. P. Antropov
Ames Laboratory, Ames, Iowa 50011, USA


K. D. Belashchenko
Department of Physics and Astronomy and Nebraska Center for Materials and Nanoscience, University of Nebraska-Lincoln, Lincoln, Nebraska 68588, USA
Abstract A first-principles approach to the construction of concentration-temperature magnetic phase diagramsof metallic alloys is presented. The method employs self-consistent total energy calculations based onthe coherent potential approximation for partially ordered and noncollinear magnetic states and is ableto 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 1⁄4 0 and the c − T magneticphase diagram in good agreement with experiment, and a new low-temperature phase is predicted at theMn-rich end. The importance of non-Heisenberg interactions for the description of the magnetic phasediagram is demonstrated.
Keywords
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Citing This Document Bhalchandra Pujari, P. Larson, V. P. Antropov, and K. D. Belashchenko , Ab Initio Construction of Magnetic Phase Diagrams in Alloys: The Case of Fe1-xMnxPt . Technical Report CMS-TR-20150728 of the Centre for Modeling and Simulation, Savitribai Phule Pune University, Pune 411007, India (2015); available at http://cms.unipune.ac.in/reports/.
Notes, Published Reference, Etc. Published as Phys. Rev. Lett. 115, 057203 (2015)
Contact bspujari@cms.unipune.ac.in
Supplementary Material Included at the end of the PDF file.


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