Description of Quasi Particle Bands of Ce Compounds Using the Wannier Representation

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We present a method to describe the quasi-particle bands of heavy-fermion Ce compounds on the basis of the periodic Anderson model taking account of the realistic conduction-band structures using the Wannier functions. We first calculate the conduction-band structure of the corresponding La compound by the pseudo potential method, and represent it by the maximally localized Wannier functions, and then consider the hybridizations between these conduction bands and the 4f-electron eigen states of the spin--orbit coupling and crystalline electric field by the use of the Slater--Koster integrals. To take into account the correlation effects of the 4f electrons, we adopt the dynamical mean field theory with the iterative perturbation theory as an impurity solver to obtain the quasi particle bands. We apply this method to describe the quasi particle bands of CeRu2Si2 exhibiting the paramagnetic heavy-fermion states at extremely low temperatures.
2011-11-15