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Title: Electronic structure and magnetic properties in T 2 AlB 2 ( T = Fe, Mn, Cr, Co, and Ni) and their alloys

In this study, the electronic structure and intrinsic magnetic properties of Fe 2AlB 2-related compounds and their alloys have been investigated using density functional theory. For Fe 2AlB 2, the crystallographic a axis is the easiest axis, which agrees with experiments. The magnetic ground state of Mn 2AlB 2 is found to be ferromagnetic in the basal ab plane, but antiferromagnetic along the c axis. All 3d dopings considered decrease the magnetization and Curie temperature in Fe 2AlB 2. Electron doping with Co or Ni has a stronger effect on the decreasing of Curie temperature in Fe 2AlB 2 than hole doping with Mn or Cr. However, a larger amount of Mn doping on Fe 2AlB 2 promotes the ferromagnetic to antiferromagnetic transition. A very anisotropic magnetoelastic effect is found in Fe 2AlB 2: the magnetization has a much stronger dependence on the lattice parameter c than on a or b, which is explained by electronic-structure features near the Fermi level. Dopings of other elements on B and Al sites are also discussed.
Authors:
 [1] ;  [1] ;  [1]
  1. Ames Lab., Ames, IA (United States)
Publication Date:
Report Number(s):
IS-J-9256
Journal ID: ISSN 2469-9950; PRBMDO; TRN: US1700593
Grant/Contract Number:
1002-2147; AC02-07CH11358
Type:
Accepted Manuscript
Journal Name:
Physical Review B
Additional Journal Information:
Journal Volume: 95; Journal Issue: 10; Journal ID: ISSN 2469-9950
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:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY
OSTI Identifier:
1350053
Alternate Identifier(s):
OSTI ID: 1347810