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Ekkehard Krüger

Publications and source records attributed to Ekkehard Krüger.

At least 19 recordsLinked to original sources
arXiv2021

Magnetic Structure of CoO

The paper reports theoretical evidence that the multi-spin-axis magnetic structure proposed in 1964 by van Laar actually does exist in CoO. This tetragonal spin arrangement produces both the strong tetragonal and the weaker monoclinic distortion experimentally observed in this material. The monoclinic distortion is proposed to be a "monoclinic-like" distortion of the array of the oxygen atoms, comparable with the rhombohedral-like distortion of the oxygen atoms recently proposed to be present in NiO and MnO. The monoclinic-like distortion has no influence on the tetragonal magnetic structure which is generated by a special nonadiabatic atomic-like motion of the electrons near the Fermi level. It is argued that it is this special atomic-like motion which qualifies CoO to be a Mott insulator.

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arXiv2020

Nonadiabatic Atomic-like State Stabilizing Antiferromagnetism and Mott Insulation in MnO

In this paper I report evidence that the antiferromagnetic and insulating ground state of MnO is caused by a nonadiabatic atomic-like motion as it is evidently the case in NiO. In addition, I show that the experimental findings of Goodwin et al. [Phys. Rev. Lett. (2006), 96,~047209] corroborate my suggestion that the rhombohedral-like distortion in antiferromagnetic MnO as well as in antiferromagnetic NiO is an inner distortion of the monoclinic base-centered Bravais lattice of the antiferromagnetic phases.

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arXiv2020

Wannier states of fcc symmetry qualifying paramagnetic NiO to be a Mott insulator

This letter extends my recent paper on antiferromagnetic NiO [Structural Distortion Stabilizing the Antiferromagnetic and Insulating Ground State of NiO, Symmetry 2020, 12(1), 56] by including also the paramagnetic phase of this compound. I report evidence that paramagnetic NiO possesses a narrow, roughly half-filled energy band that produces a nonadiabatic atomic-like motion providing the basis for a Mott insulator in the paramagnetic phase. While the atomic-like motion operating in the antiferromagnetic phase is adapted to the symmetry of the antiferromagnetic state, in the paramagnetic phase the related localized states are represented by optimally localized Wannier functions possessing the full fcc symmetry of paramagnetic NiO. The nonadiabatic Wannier states are twofold degenerate, have d-like symmetry and are situated at the Ni atoms.

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arXiv2019

Structural Distortion Stabilizing the Antiferromagnetic and Semiconducting Ground State of NiO

We report evidence that the experimentally observed small deformation of antiferromagnetic NiO modifies the symmetry of the crystal in such a way that the antiferromagnetic state becomes an eigenstate of the electronic Hamiltonian. This deformation closely resembles a rhombohedral contraction, but does not possess the perfect symmetry of a trigonal (rhombohedral) space group. We determine the monoclinic base-centered magnetic space group of the antiferromagnetic structure within the deformed crystal which is strongly influenced by the time-inversion symmetry of the Hamiltonian. The antiferromagnetic state is evidently stabilized by a nonadiabatic atomic-like motion of the electrons near the Fermi level. This atomic-like motion is characterized by the symmetry of the Bloch functions near the Fermi level and provides in NiO a perfect basis for a Mott insulator.

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arXiv2018

K-space magnetism as the origin of superconductivity

The nonadiabatic Heisenberg model presents a nonadiabatic mechanism generating Cooper pairs in narrow, roughly half-filled "superconducting bands" of special symmetry. Here we show that this mechanism may be understood as the outcome of a special spin structure in the reciprocal space, hereinafter referred to as k-space magnetism. The presented picture permits a vivid depiction of this new mechanism highlighting the height similarity as well as the essential difference between the new nonadiabatic and the familiar Bardeen-Cooper-Schrieffer mechanism.

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arXiv2017

Constraining Forces Stabilizing Superconductivity in Bismuth

As shown in former papers, the nonadiabatic Heisenberg model presents a novel mechanism of Cooper pair formation generated by the strongly correlated atomic-like motion of the electrons in narrow, roughly half-filled "superconducting bands". These are energy bands represented by optimally localized spin-dependent Wannier functions adapted to the symmetry of the material under consideration. The formation of Cooper pairs is not the result of an attractive electron-electron interaction but can be described in terms of quantum mechanical constraining forces constraining the electrons to form Cooper pairs. There is theoretical and experimental evidence that only this nonadiabatic mechanism operating in superconducting bands may produce eigenstates in which the electrons form Cooper pairs. These constraining forces stabilize the Cooper pairs in any superconductor, whether conventional or unconventional. Here we report evidence that also the experimentally found superconducting state in bismuth at ambient as well as at high pressure is connected with a narrow, roughly half-filled superconducting band in the respective band structure. This observation corroborates once more the significance of constraining forces in the theory of superconductivity.

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arXiv2017

Constraining forces causing the Meissner effect

As shown in former papers, the nonadiabatic Heisenberg model presents a novel mechanism of Cooper pair formation which is not the result of an attractive electron-electron interaction but can be described in terms of quantum mechanical constraining forces. This mechanism operates in narrow, roughly half-filled superconducting bands of special symmetry and is evidently responsible for the formation of Cooper pairs in all superconductors. Here we consider this new mechanism within an outer magnetic field. We show that in the magnetic field the constraining forces produce Cooper pairs of non-vanishing total momentum with the consequence that an electric current flows within the superconductor. This current satisfies the London equations and, consequently, leads to the Meissner effect. This theoretical result is confirmed by the experimental observation that all superconductors, whether conventional or unconventional, exhibit the Meissner effect.

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arXiv2016

Structural Distortion Stabilizing the Antiferromagnetic and Semiconducting Ground State of BaMn$_2$As$_2$

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.

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arXiv2015

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.

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arXiv2013

Structural distortion in antiferromagnetic BaFe2As2 as a result of time-inversion symmetry

As reported by Q. Huang et al. [Phys. Rev. Lett. 101, 257003 (2008)], neutron diffraction studies show an onset of antiferromagnetic order in BaFe2As2 associated with a tetragonal-to-orthorhombic distortion. We determine the group Cmca as the space group of antiferromagnetic BaFe2As2 and identify a roughly half-filled energy band of BaFe2As2 with Bloch functions of special symmetry as magnetic band. As explained by the group-theoretical nonadiabatic Heisenberg model, the electrons in this narrow band may lower their Coulomb correlation energy by producing just the experimentally observed antiferromagnetic state if this state does not violate group-theoretical principles. However, in undistorted BaFe2As2 the time-inversion symmetry of the system interferes with the stability of the antiferromagnetic state. Nevertheless, it can be stabilized by a structural distortion of BaFe2As2 going beyond the magnetostriction. We derive two possible structural distortions stabilizing the antiferromagnetic state. These distortions are described by their space groups and consist in mere displacements of the Fe atoms.

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arXiv2011

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 (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.

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arXiv2011

The structural distortion in antiferromagnetic LaFeAsO investigated by a group-theoretical approach

As experimentally well established, undoped LaFeAsO is antiferromagnetic below 137K with the magnetic moments lying on the Fe sites. We determine the orthorhombic body-centered group Imma (74) as the space group of the experimentally observed magnetic structure in the undistorted lattice, i.e., in a lattice possessing no structural distortions in addition to the magnetostriction. We show that LaFeAsO possesses a partly filled "magnetic band" with Bloch functions that can be unitarily transformed into optimally localized Wannier functions adapted to the space group Imma. This finding is interpreted in the framework of a nonadiabatic extension of the Heisenberg model of magnetism, the nonadiabatic Heisenberg model. Within this model, however, the magnetic structure with the space group Imma is not stable but can be stabilized by a (slight) distortion of the crystal turning the space group Imma into the space group Pnn2 (34). This group-theoretical result is in accordance with the experimentally observed displacements of the Fe and O atoms in LaFeAsO as reported by Clarina de la Cruz et al. [nature 453, 899 (2008)].

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arXiv2007

Stability of the superconducting state in YBa_2Cu_3O_7

The nonadiabatic Heisenberg model (NHM) proposed as an extension of the Heisenberg model makes a contribution to the eigenstate problem of superconductivity. The Hamiltonian H^n derived within this group-theoretical model has superconducting eigenstates if and only if the considered material possesses a narrow, roughly half-filled "superconducting" energy band of special symmetry in its band structure. This paper shows that the high-temperature superconductor YBa_2Cu_3O_7 possesses such a superconducting band. This new result together with previous observations about other superconductors and non-superconductors corroborates the theoretical evidence within the NHM that stable superconducting states are connected with superconducting bands. It is proposed that the type of superconductivity, i.e., whether the material is a conventional low-T_c or a high-T_c superconductor, is determined by the energetically lowest boson excitations that carry the crystal spin 1*hbar and are sufficiently stable to transport this crystal spin-angular momentum through the crystal. This mechanism provides the electron-phonon mechanism that enters the BCS theory in conventional superconductors.

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arXiv2006

Theoretical investigation of the magnetic structure in YBa_2Cu_3O_6

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.

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arXiv2004

Antiferromagnetic, Neutral, and Superconducting Band in La_2CuO_4

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.

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arXiv2002

Superconductivity interpreted as k-space magnetism

In preceding papers the author proposed a new mechanism of Cooper pair formation that follows within an extended Heisenberg model. The new mechanism operates in narrow, partly filled "superconducting" energy bands of special symmetry and shows resemblances, and also great differences as compared with the familiar BCS mechanism. In the present paper the resulting superconducting state is interpreted as a state in which the spins are ordered within the k space. In this picture, the peculiar features of the new mechanism, as compared with the BCS mechanism, can be understood in a straightforward manner. On the one hand, the new mechanism resembles the BCS picture, because the formation of Cooper pairs is still mediated by bosons (having dominant phonon character in the isotropic lattices of the conventional superconductors). On the other hand, however, the pair formation is not the result of an attractive electron-electron interaction mediated by these bosons. Rather, the bosons carry the crystal-spin angular momentum $hbar$ and generate in a new way constraining forces that constrain the electrons to form Cooper pairs. The scale of the transition temperatures in conventional and high-temperature superconductors is set by the excitation energies of stable crystal-spin-1 bosons that are different in isotropic and anisotropic materials.

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arXiv2000

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.

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