Group theory of Wannier functions providing the basis for a deeper understanding of magnetism and superconductivity

Abstract

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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• Structural Distortion Stabilizing the Antiferromagnetic and Semiconducting Ground State of NiO
• Nonadiabatic Atomic-like State Stabilizing Antiferromagnetism and Mott Insulation in MnO
• Constraining Forces Stabilizing Superconductivity in Bismuth
• Wannier states of fcc symmetry qualifying paramagnetic NiO to be a Mott insulator
• K-space magnetism as the origin of superconductivity
• Constraining forces causing the Meissner effect