Abstract
For isolated rare-earth impurities substituting for Mg atoms in the superconductor MgB2the crystal field parameters are calculated by the ab initio density functional electrontheory with constraints for the 4f charge and spin density. The crystal field parameterA66is extremely small due to the structure and bonding properties of MgB2, and thereforethe crystal field levels are nearly exclusively determined by one magnetic quantumnumber M.Implications for the pair-breaking mechanism of the superconductivity in MgB2are discussed.
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