Broken symmetries in the crystalline and magnetic structures of γ-iron -: art. no. 224409

It is by now well established that in antiferromagnetic gamma-Fe, stabilized in the form of precipitates in a Cu matrix or by epitaxial growth on an appropriate substrate, magnetic and/or crystalline symmetries are broken. Little is known, however, on the physical effects driving the symmetry reduction, and on the interplay of crystalline and magnetic symmetry breaking. We have used a recently developed unconstrained vector-field description of noncollinear magnetism, implemented in an ab initio spin-density-functional code, to search for the magnetic and crystalline structure of gamma-Fe, stabilized by different types of constraints. We show that in near face-centered-cubic gamma-Fe, stabilized by three-dimensional constraints, the magnetic ground state is a spin-spiral with propagation vector (q) over right arrow =2pi/ax(0.2,0,1) at an equilibrium atomic volume of Omega=10.63 Angstrom(3), very close to the propagation vector (q) over right arrow (exp)=2pi/ax(0.1,0,1), determined experimentally, but at considerably lower volume than the atomic volume of the gamma-Fe precipitates in Cu on which the experiments were performed (Omega=11.44 Angstrom(3)). At these larger volumes our calculations predict an helical spin solution at (q) over right arrow =2pi/ax(0,0,0.6) to be the ground state. Epitaxially stabilized gamma-Fe is found to be unstable against both tetragonal distortion as well as monoclinic shear deformation, and the structural distortions suppress the formation of spin-spiral states, in agreement with experimental observations on Fe/Cu(100) films.