Abstract
The electronic structure and intrinsic magnetic properties of -related compounds and their alloys have been investigated using density functional theory. For , the crystallographic axis is the easiest axis, which agrees with experiments. The magnetic ground state of is found to be ferromagnetic in the basal plane, but antiferromagnetic along the axis. All dopings considered decrease the magnetization and Curie temperature in . Electron doping with Co or Ni has a stronger effect on the decreasing of Curie temperature in than hole doping with Mn or Cr. However, a larger amount of Mn doping on promotes the ferromagnetic to antiferromagnetic transition. A very anisotropic magnetoelastic effect is found in : the magnetization has a much stronger dependence on the lattice parameter than on or , which is explained by electronic-structure features near the Fermi level. Dopings of other elements on B and Al sites are also discussed.
2 More- Received 25 January 2017
DOI:https://doi.org/10.1103/PhysRevB.95.104427
©2017 American Physical Society