First Principles Calculation of the Crystal Field Splitting in Rare Earth Borocarbides |
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| Authors: | M Diviš J Rusz G Hilscher H Michor P Blaha K Schwarz |
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| Institution: | (1) Department of Electronic Structures, Charles University, Ke Karlovu 5, 121 16 Praha 2, Czech Republic;(2) Vienna University of Technology, Karlsplatz 13, A-1040 Wien, Austria |
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| Abstract: | The crystal field (CF) interaction was calculated from first principles for the RNi2B2C (R = Pr, Nd, Sm and Er) borocarbides. The parameters of the CF hamiltonian were used to obtain the CF splitting of the ground state multiplets of the R3+ ions. This allows a comparison of the calculated specific heat of NdNi2B2C with the experiment yielding qualitatively good agreement. |
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| Keywords: | rare earth borocarbides crystal field |
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