Spectral properties and crystal-field splittings in CeM2Si2 (M=Ru, Rh, or Pd) compounds

VERÓNICA VILDOSOLA; ANA MARÍA LLOIS; MEBAREK ALOUANI

PHYSICAL REVIEW B - SOLID STATE

APS

Año: 2005 vol. 71 p. 18442001 - 18442008

0556-2805

The crystal-field splittings and the spectral properties of the CeM2Si2 compounds sM=Ru, Rh, and Pdd are studied by means of an ab initio many-body combined technique. The hybridization function is obtained using the local-density approximation and the full-potential linear augmented plane wave method and is used as input to the Anderson impurity model. The Kondo physics is obtained by solving this model within an extended noncrossing approximation. The calculated crystal electric-field sCEFd splittings are compared with the contradictory experimental data and helped in the correct assignment of their symmetries. In particular, it is shown that the CeRh2Si2 has the largest CEF splittings and the highest Kondo temperature, in good agreement with experimental data. The position of the bare energy f level is found to affect slightly the CEF splittings but does not change their symmetries.