Crystal field parameters with Wannier functions: application to Nd.sub.2./sub.Fe.sub.14./sub.B systems

0451637 - FZÚ 2016 RIV GB eng J - Journal Article
Yoshioka, T. - Tsuchiura, H. - Novák, Pavel
Crystal field parameters with Wannier functions: application to Nd₂Fe₁₄B systems.
Materials Research Innovations. Roč. 19, Sup.3 (2015), S4-S8. ISSN 1432-8917
Institutional support: RVO:68378271
Keywords : crystal field parameters * Nd-Fe-B permanent magnet
Subject RIV: BM - Solid Matter Physics ; Magnetism
Impact factor: 0.830, year: 2014

A new method to calculate the crystal field parameters (CFPs) is first applied to crystalline Nd2Fe14B as the representative of rare-earth iron boron permanent magnets. The CFPs are extracted from the one electron Hamiltonian expressed in the basis of Wannier functions. The low energy properties of 4f orbitals and influence of hybridization with Fe(3d) orbitals are investigated by solving the eigenvalue problems. Authors have found the fundamental property; the more the 4f electron cloud is expanded to the a–b plane, the more the single-ion anisotropy along the c-axis increases.
Permanent Link: http://hdl.handle.net/11104/0252766