Ekkehard Krüger

Nonadiabatic extension of the Heisenberg model

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.

Theoretical investigation of the magnetic structure inYBa2Cu3O6

As experimentally well established, YBa_2Cu_3O_6 is an antiferromagnet with the magnetic moments lying on the Cu sites. Starting from this experimental result and the assumption, that nearest-neighbor Cu atoms within a layer have exactly antiparallel magnetic moments, the orientation of the magnetic moments has been determined within a nonadiabatic extension of the Heisenberg model of magnetism, called nonadiabatic Heisenberg model. Within this group-theoretical model there exist four stable magnetic structures in YBa_2Cu_3O_6, two of them are obviously identical with the high- and low-temperature structure established experimentally. However, not all the magnetic moments which appear to be antiparallel in neutron-scattering experiments are exactly antiparallel within this group-theoretical model. Furthermore, within this model the magnetic moments are not exactly perpendicular to the orthorhombic c axis.

Modified BCS Mechanism of Cooper Pair Formation in Narrow Energy Bands of Special Symmetry I. Band Structure of Niobium

The superconductor niobium possesses a narrow, roughly half-filled energy band with Bloch functions, which can be unitarily transformed into optimally localized spin-dependent Wannier functions belonging to a double-valued representation of the space group O9h of Nb. The special symmetry of this “superconducting band” can be interpreted within a nonadiabatic extension of the Heisenberg model of magnetism. While the original Heisenberg model assumes that there is exactly one electron at each atom, the nonadiabatic model postulates that the Coulomb repulsion energy in narrow, partly filled energy bands is minimum when the balance between the bandlike and atomiclike behavior is shifted as far as possible toward the atomiclike behavior. Within this nonadiabatic Heisenberg model, the electrons of the superconducting band form Cooper pairs at zero temperature. Just as in the BCS theory of superconductivity, this formation of Cooper pairs is mediated by phonons. However, there is an important difference: within the nonadiabatic Heisenberg model, the electrons in a narrow superconducting band are constrained to form Cooper pairs because the conservation of spin angular momentum would be violated in any normal conducting state. There is great evidence that these constraining forces are responsible for superconducting eigenstates. This means that an attractive electron–electron interaction alone is not able to produce stable Cooper pairs. In addition, the constraining forces established within the nonadiabatic Heisenberg model must exist in a superconductor.

Antiferromagnetic, Neutral, and Superconducting Band in La2CuO4

The symmetry of the Bloch functions in the conduction band of tetragonal and orthorhombic La_2CuO_4 is examined for the existence of symmetry-adapted and optimally localizable (usual or spin-dependent) Wannier functions. It turns out that such Wannier functions do not exist in the tetragonal phase. In the orthorhombic phase, on the other hand, the Bloch functions can be unitarily transformed in three different ways into optimally localizable Wannier functions: they can be chosen to be adapted to each of the three phases observed in the pure or doped material, that is, to the antiferromagnetic phase, to the superconducting phase or to the phase evincing neither magnetism nor superconductivity. This group-theoretical result is proposed to be interpreted within a nonadiabatic extension of the Heisenberg model. Within this model, atomiclike states represented by these Wannier functions are responsible for the stability of each of the three phases. However, all the three atomiclike states cannot exist in the tetragonal phase, but are stabilized by the orthorhombic distortion of the crystal. A simple model is proposed which might explain the physical properties of the doped material as a function of the Sr concentration.

Group Theory of Wannier Functions Providing the Basis for a Deeper Understanding of Magnetism and Superconductivity

The paper presents the group theory of best localized and symmetry-adapted Wannier functions in a crystal of any given space group G or magnetic group M. Provided that the calculated band structure of the considered material is given and that the symmetry of the Bloch functions at all the points of symmetry in the Brillouin zone is known, the paper details whether or not the Bloch functions of particular energy bands can be unitarily transformed into best localized Wannier functions symmetry-adapted to the space group G, to the magnetic group M, or to a subgroup of G or M. In this context, the paper considers usual as well as spin-dependent Wannier functions, the latter representing the most general definition of Wannier functions. The presented group theory is a review of the theory published by one of the authors in several former papers and is independent of any physical model of magnetism or superconductivity. However, it is suggested to interpret the special symmetry of the best localized Wannier functions in the framework of a nonadiabatic extension of the Heisenberg model, the nonadiabatic Heisenberg model. On the basis of the symmetry of the Wannier functions, this model of strongly correlated localized electrons makes clear predictions whether or not the system can possess superconducting or magnetic eigenstates.

Modified BCS Mechanism of Cooper Pair Formation in Narrow Energy Bands of Special Symmetry III. Physical Interpretation

In part I of this paper a modified BCS mechanism of Cooper pair formation was proposed. The present part III gives a physical interpretation of this mechanism in terms of spin-flipping processes in superconducting bands.

Modified BCS Mechanism of Cooper Pair Formation in Narrow Energy Bands of Special Symmetry II. Matthias Rule Reconsidered

In part I of this paper a modified BCS mechanism of Cooper pair formation of electrons was proposed. This mechanism is connected with the existence of a narrow, roughly half-filled “superconducting energy band” of given symmetry. The special symmetry of the superconducting band was interpreted within a nonadiabatic extension of the Heisenberg model of magnetism. Within this nonadiabatic Heisenberg model, the electrons of the superconducting band are constrained to form Cooper pairs at zero temperature because in any normal conducting state the conservation of crystal-spin angular momentum would be violated. Except for this participation of the angular momentum, the pair formation is mediated in the familiar way by phonons. Superconducting bands can be identified even within a free-electron band structure. Therefore, in this paper the band structures of the bcc and hcp solid solution alloys composed of transition elements are approximated by appropriate free-electron band structures with s–d symmetry. From the free-electron bands, the number n of valence electrons per atom related to the maxima of the superconducting transition temperature Tc in these solid solutions is calculated within the nonadiabatic Heisenberg model. The two observed maxima of Tc are reproduced without any adjustable parameter at valence numbers n approximately equal to 4.9 and 6.5 in bcc and 4.7 and 6.7 in hcp solid solutions. This result is in good agreement with the measured values of 4.7 and 6.4 of Hulm and Blaugher. The upper maximum is predicted not to exist in bcc transition elements but to occur in several ordered structures of bcc solid solution alloys.

The Reason why Doping Causes Superconductivity in LaFeAsO

The experimental observation of superconductivity in LaFeAsO appearing on doping is analyzed with the group-theoretical approach that evidently led in a foregoing paper (Krüger and Strunk in J. Supercond. 24:2103, 2011) to an understanding of the cause of both the antiferromagnetic state and the accompanying structural distortion in this material. Doping, like the structural distortions, means also a reduction of the symmetry of the pure perfect crystal. In the present paper we show that this reduction modifies the correlated motion of the electrons in a special narrow half-filled band of LaFeAsO in such a way that these electrons produce a stable superconducting state.

Structural distortion stabilizing the antiferromagnetic and semiconducting ground state of BaMn2As2

We report evidence that the experimentally found antiferromagnetic structure as well as the semiconducting ground state of BaMn2As2 are caused by optimally-localized Wannier states of special symmetry existing at the Fermi level of BaMn2As2. In addition, we find that a (small) tetragonal distortion of the crystal is required to stabilize the antiferromagnetic semiconducting state. To our knowledge, this distortion has not yet been established experimentally.We report evidence that the experimentally found antiferromagnetic structure as well as the semiconducting ground state of BaMn 2 As 2 are caused by optimally-localized Wannier states of special symmetry existing at the Fermi level of BaMn 2 As 2 . In addition, we find that a (small) tetragonal distortion of the crystal is required to stabilize the antiferromagnetic semiconducting state. To our knowledge, this distortion has not yet been established experimentally.

Structural Distortion as Prerequisite for Superconductivity in LiFeAs

The nonadiabatic Heisenberg model predicts a structural distortion in LiFeAs below a temperature higher than (or at least equal to) the superconducting transition temperature. Within this group-theoretical model, the reduction of the symmetry caused by the distortion is a prerequisite for the superconducting state in this compound and can be realized by a mere displacement of the iron atoms from their positions in the space group P4/nmm.