paper

Nonadiabatic extension of the Heisenberg model

arXiv:cond-mat/0009101 · doi:10.1103/PhysRevB.63.144403

Abstract

The localized states within the Heisenberg model of magnetism should be represented by best localized Wannier functions forming a unitary transformation of the Bloch functions of the narrowest partly filled energy bands in the metals. However, as a consequence of degeneracies between the energy bands near the Fermi level, in any metal these Wannier functions cannot be chosen symmetry-adapted to the complete paramagnetic group M^P. Therefore, it is proposed to use Wannier functions with the reduced symmetry of a magnetic subgroup M of M^P [case (a)] or spin dependent Wannier functions [case (b)]. The original Heisenberg model is reinterpreted in order to understand the pronounced symmetry of these Wannier functions. While the original model assumes that there is exactly one electron at each atom, the extended model postulates that in narrow bands there are as many as possible atoms occupied by exactly one electron. However, this state with the highest possible atomiclike character cannot be described within the adiabatic (or Born-Oppenheimer) approximation because in the (true) nonadiabatic system the electrons move on localized orbitals that are still symmetric on the average of time, but not at any moment. The nonadiabatic states have the same symmetry as the adiabatic states and determine the commutation properties of the nonadiabatic Hamiltonian H^n. The nonadiabatic Heisenberg model is a purely group- theoretical model which interprets the commutation properties of H^n that are explicitly given in this paper for the two important cases (a) and (b). There is evidence that the occurrence of these two types of Wannier functions in the band structure of a metal is connected with the occurrence of magnetism and superconductivity, respectively.

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