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.