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 - Článek v odborném periodiku
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
Institucionální podpora: RVO:68378271
Klíčová slova: crystal field parameters * Nd-Fe-B permanent magnet
Kód oboru RIV: BM - Fyzika pevných látek a magnetismus
Impakt faktor: 0.830, rok: 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.
Trvalý link: http://hdl.handle.net/11104/0252766