A many-body approach to crystal field theory

Details A many-body approach to crystal field theory A many-body approach to crystal field theory

2003-08-04

arxiv.org/abs/cond-mat/0308058v2

physica status solidi (c) 2 (2005) 472-475

Physics

Condensed Matter

Strongly Correlated Electrons

Equation (8) and references are corrected

Scientific paper

10.1002/pssc.200460211

A self-consistent many-body approach is proposed to build a first-principles crystal field theory, where crystal field parameters are calculated ab initio. Many-body theory is used to write the energy of the interacting system as a function of the density matrix of the noninteracting system. A variation of the energy with respect to the density matrix gives an effective Hamiltonian that is diagonalized to determine the density matrix providing the lowest energy. The equations are written in terms of the Hopf algebra of functional derivatives with respect to external fermionic sources. This approach contains the many-body theory of Green functions as a special case, and the usual crystal field theory as a first approximation. Therefore, it is expected to provide good results for strongly-interacting electron systems.

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