First principles calculations, neutron, and x-ray diffraction investigation of Y3Ni13B2, Y3Co 13B2, and Y3Ni10Co3B 2

Plugaru, N. ; Valeanu, M. ; Plugaru, R. ; Campo, J. (Universidad de Zaragoza)

Resumen: 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 Y3 Ni 13B2, Y3Co13B2, and Y3 Ni 10Co3B2 compounds. A weak in-plane magnetic anisotropy is determined for Y3 Ni 13B2, under the assumption of a crystallographic-like magnetic unit cell and collinear magnetic moments. The calculations predict considerable c-axis anisotropy for Y3Co13B2 and Y3 Ni 10Co3B2, but smaller than that of YCo5. 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. Y3 Ni 13B2 and Y3 Ni 10Co3B2 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.

Idioma: Inglés

DOI: 10.1063/1.4862163

Año: 2014

Publicado en: JOURNAL OF APPLIED PHYSICS 115, 2 (2014), 023907 [8 pp]
ISSN: 0021-8979

Factor impacto JCR: 2.183 (2014)

Categ. JCR: PHYSICS, APPLIED rank: 41 / 140 = 0.293 (2014) - Q2 - T1

Financiación: info:eu-repo/grantAgreement/ES/MICINN/MAT2011-27233-C02-02

Tipo y forma: Article (Published version)

Área (Departamento): Física de la Materia Condensada (Departamento de Física de la Materia Condensada)