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

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 Fe1–xMnxPt “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.
Authors:
 [1] ;  [2] ;  [3] ;  [2]
  1. Univ. of Nebraska-Lincoln, Lincoln, NE (United States); Savitribai Phule Univ. of Pune, Ganeshkhind, Pune (India)
  2. Univ. of Nebraska-Lincoln, Lincoln, NE (United States)
  3. Ames Lab., Ames, IA (United States)
Publication Date:
OSTI Identifier:
1221932
Report Number(s):
IS-J--8772
Journal ID: ISSN 0031-9007; PRLTAO
Grant/Contract Number:
DMR-1308751; AC02-07CH11358; DMR-0820521
Type:
Accepted Manuscript
Journal Name:
Physical Review Letters
Additional Journal Information:
Journal Volume: 115; Journal Issue: 5; Journal ID: ISSN 0031-9007
Publisher:
American Physical Society (APS)
Research Org:
Ames Laboratory (AMES), Ames, IA (United States)
Sponsoring Org:
USDOE
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE