Ab initio construction of magnetic phase diagrams in alloys: The case of Fe1-xMnxPt

Pujari, B. S.; Larson, P.; Antropov, V. P.; Belashchenko, K. D.

doi:10.1103/PhysRevLett.115.057203

Title: Ab initio construction of magnetic phase diagrams in alloys: The case of Fe_1-xMn_xPt

Journal Article · Tue Jul 28 00:00:00 EDT 2015 · Physical Review Letters

DOI:https://doi.org/10.1103/PhysRevLett.115.057203· OSTI ID:1221932

Pujari, B. S. ^[1]; Larson, P. ^[2]; Antropov, V. P. ^[3]; Belashchenko, K. D. ^[2]

Univ. of Nebraska-Lincoln, Lincoln, NE (United States); Savitribai Phule Univ. of Pune, Ganeshkhind, Pune (India)
Univ. of Nebraska-Lincoln, Lincoln, NE (United States)
Ames Lab., Ames, IA (United States)

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. The 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.

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Research Organization:: Ames Laboratory (AMES), Ames, IA (United States)

Sponsoring Organization:: USDOE

Grant/Contract Number:: DMR-1308751; AC02-07CH11358; DMR-0820521

OSTI ID:: 1221932

Alternate ID(s):: OSTI ID: 1203810

Report Number(s):: IS-J-8772; PRLTAO

Journal Information:: Physical Review Letters, Vol. 115, Issue 5; ISSN 0031-9007

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 8 works

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