First principles calculations, neutron, and x-ray diffraction investigation of Y{sub 3}Ni{sub 13}B{sub 2}, Y{sub 3}Co{sub 13}B{sub 2}, and Y{sub 3}Ni{sub 10}Co{sub 3}B{sub 2}
- National Institute of Materials Physics, Atomistilor Str. 105bis, Magurele-Bucharest 077125, P.O. Box MG-07, Ilfov (Romania)
- Material Science Institute of Aragon, University of Zaragoza, C.S.I.C., E-50009 Zaragoza (Spain)
Fully relativistic calculations within the local spin density approximation and the generalized gradient approximation were performed to determine the local spin and orbital magnetic moments, as well as the magnetocrystalline anisotropy energy of Y{sub 3}Ni{sub 13}B{sub 2}, Y{sub 3}Co{sub 13}B{sub 2}, and Y{sub 3}Ni{sub 10}Co{sub 3}B{sub 2} compounds. A weak in-plane magnetic anisotropy is determined for Y{sub 3}Ni{sub 13}B{sub 2}, under the assumption of a crystallographic-like magnetic unit cell and collinear magnetic moments. The calculations predict considerable c-axis anisotropy for Y{sub 3}Co{sub 13}B{sub 2} and Y{sub 3}Ni{sub 10}Co{sub 3}B{sub 2}, but smaller than that of YCo{sub 5}. The values of the magnetocrystalline anisotropy energy correlate well with both the magnitude of the orbital magnetic moment and the orbital magnetic moment anisotropy. The mixing between Co or Ni 3d states and B 2p states, observable at the bottom of the valence band of the 3d metal having a boron atom nearest neighbor, decreases the 3d spin and especially, the 3d orbital magnetic moments. Y{sub 3}Ni{sub 13}B{sub 2} and Y{sub 3}Ni{sub 10}Co{sub 3}B{sub 2} were also investigated by powder neutron diffraction experiments, at temperatures between 1.8 and 249 K. The Co and Ni site averaged magnetic moments calculated in the mixed compound are in fair agreement with the values obtained by the refinement of the magnetic contribution to the diffraction pattern.
- OSTI ID:
- 22271230
- Journal Information:
- Journal of Applied Physics, Vol. 115, Issue 2; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-8979
- Country of Publication:
- United States
- Language:
- English
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