Change of Fermi Surface Topology in CeRu2Si2 Studied by LSDA+$U$ Method

概要

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The detailed electronic structures of CeRu2Si2 have been investigated for a nonmagnetic state and a magnetic state under magnetic fields by an LSDA+$U$ method. It is found that the Si position in the crystal structure is an essential parameter to reproduce precise topology of the experimentally determined Fermi surfaces of non-f reference LaRu2Si2. As for CeRu2Si2, the LDA calculation fails to predict the nonmagnetic ground state, which is experimentally reported to be mainly occupied by $| j=5/2, j_{z}=\pm 5/2\rangle$ orbitals, and the Fermi surfaces. The nonmagnetic case solution of LSDA+$U$ method greatly improves the electronic structure in the nonmagnetic CeRu2Si2. An LSDA+$U$ method is also applied to investigate the electronic structure under applied magnetic fields, then the change of the so-called large Fermi surfaces to small Fermi surfaces is successfully described.
2010-02-15