Publications in Scientific Journals:

M. Divis, J. Rusz, H. Michor, G. Hilscher, P. Blaha, K. Schwarz:
"Magnetic properties of NdNi2B2C from first principles calculations";
Journal of Alloys and Compounds, 403 (2005), 29 - 33.

English abstract:
Magnetic properties of NdNi2B2C from first principles calculations

M. Divis a, J. Rusz a, b, H. Michor c, G. Hilscher c, P. Blaha d and K. Schwarz d

a Faculty of Mathematics and Physics, Charles University, Department of Electronic Structures, Ke Karlovu 5, 121 16 Prague 2, Czech Republic
b Institute of Physics, Academy of Sciences of the Czech Republic, Cukrovarnická 10, 162 53 Prague 6, Czech Republic
c Institute of Solid State Physics, Vienna University of Technology, Wiedner Hauptstrasse 8-10, A-1040 Vienna, Austria
d Institute for Materialchemistry, Vienna University of Technology, Getreidemarkt 9/165, A-1060 Vienna, Austria

Received 21 April 2005; accepted 30 April 2005. Available online 6 July 2005.


The crystal field (CF) interaction was calculated from first principles for the NdNi2B2C borocarbide. The parameters of the CF Hamiltonian were used to obtain the CF splitting of the ground state multiplet of the Nd3+ ion. This allows a comparison of the calculated specific heat and magnetic susceptibility of NdNi2B2C with the experiment yielding qualitatively good agreement.

Keywords: Rare earth borocarbides; Electronic band structure; Crystal and ligand fields

PACS: 71.70.Ch; 75.10.Dg; 71.15.Mb

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