The calculation of rare-earth levels in layered cobaltates R.sub.x/3./sub.CoO.sub.2./sub. (x≤1)

0447814 - FZÚ 2016 RIV NL eng J - Článek v odborném periodiku
Novák, Pavel - Knížek, Karel - Jirák, Zdeněk - Buršík, Josef
The calculation of rare-earth levels in layered cobaltates R_x/3CoO₂ (x≤1).
Journal of Magnetism and Magnetic Materials. Roč. 381, May (2015), s. 145-150. ISSN 0304-8853. E-ISSN 1873-4766
Grant CEP: GA ČR GA13-03708S
Institucionální podpora: RVO:68378271 ; RVO:61388980
Klíčová slova: rare-earth electronic levels * crystal field splitting * layered cobaltates
Kód oboru RIV: BM - Fyzika pevných látek a magnetismus
Impakt faktor: 2.357, rok: 2015

We studied theoretically the crystal field and Zeeman split electronic levels of trivalent rare earths that are distributed over trigonal prismatic sites of the layered Rx/3CoO2 system(closely related to sodium cobaltate NaxCoO2). The calculations were done in the whole basis of 4fn configurations (upto3000many-electron determinantal functions)for the ideal trigonal symmetry D3h, as well as for the reduced symmetry C2v that takes into account a more distant neighborhood of the R-sites. Detailed data on the doublet and singlet states for Pr,Nd,Sm,Tb and Dy are presented.
Trvalý link: http://hdl.handle.net/11104/0249594