Deutsch
 
Benutzerhandbuch Datenschutzhinweis Impressum Kontakt
  DetailsucheBrowse

Datensatz

DATENSATZ AKTIONENEXPORT

Freigegeben

Zeitschriftenartikel

Electronic structure of lithium nitridoferrate: Effects of correlation and spin-orbit coupling

MPG-Autoren
/persons/resource/persons126896

Wagner,  F. R.
Frank Wagner, Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

Externe Ressourcen
Es sind keine Externen Ressourcen verfügbar
Volltexte (frei zugänglich)
Es sind keine frei zugänglichen Volltexte verfügbar
Ergänzendes Material (frei zugänglich)
Es sind keine frei zugänglichen Ergänzenden Materialien verfügbar
Zitation

Novák, P., & Wagner, F. R. (2002). Electronic structure of lithium nitridoferrate: Effects of correlation and spin-orbit coupling. Physical Review B, 66(18): 184434, pp. 184434-184434. doi:10.1103/PhysRevB.66.184434.


Zitierlink: http://hdl.handle.net/11858/00-001M-0000-0015-30D8-C
Zusammenfassung
Lithium nitride Li3N, in which part of Li is substituted by Fe, orders ferromagnetically with a very large magnetic moment on the iron ions. On specific iron sites a huge hyperfine field was also observed. Using the supercell approach we calculate the electronic structure of the Li-2[(Li1-xFex)N] system. For the iron ions which have only Li as the nearest cation neighbors, the d(xy) and d(x)(2)-y(2) bands are intersected by the Fermi level and they are very narrow. Splitting of these bands by the spin-orbit coupling gives rise to a large orbital momentum, which is further enhanced by the correlation effects. To describe the strong correlation of iron 3d electrons the LDA+U method is used. The spin and orbital contributions to Fe magnetic momentum are then found to be comparable, while the orbital part of the hyperfine field in fact dominates. Huge, easy-axis-type magnetocrystalline anisotropy is predicted.