Crystal field parameters with Wannier functions: Application to Nd2Fe14B systems

T. Yoshioka, H. Tsuchiura, P. Novák

Research output: Contribution to journalArticlepeer-review

9 Citations (Scopus)


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. The magnetic anisotropy constant K1 increases as taking into account the hybridization with Fe(3d) states. The results for CFPs are compared with previous theoretical and experimental studies.

Original languageEnglish
Pages (from-to)S4-S8
JournalMaterials Research Innovations
Publication statusPublished - 2015 May 1


  • Crystal field parameters
  • Nd'Fe'B permanent magnet

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering


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