Ab Initio Construction of Magnetic Phase Diagrams in Alloys: The Case of Fe_1−xMn_xPt

Authors

Bhalchandra S. Pujari, University of Nebraska–LincolnFollow
P. Larson, University of Nebraska-Lincoln
Vladimir P. Antropov, Ames Laboratory, US Department of EnergyFollow
Kirill D. Belashchenko, University of Nebraska-LincolnFollow

Date of this Version

2015

Document Type

Article

Citation

PRL 115, 057203 (2015)

Comments

© 2015 American Physical Society

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−xMn_xPt “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.