The tetragonal phase of CuMnAs progressively appears as one of the key materials for antiferromagnetic spintronics due to efficient current-induced spin-torques whose existence can be directly inferred from crystal symmetry. Theoretical understanding of spintronic phenomena in this material, however, relies on the detailed knowledge of electronic structure (band structure and corresponding wave functions) which has so far been tested only to a limited extent. We show that AC permittivity (obtained from ellipsometry) and UV photoelectron spectra agree with density functional calculations. Together with the x-ray diffraction and precession electron diffraction tomography, our analysis confirms recent theoretical claim [ Phys. Rev. B 96, 094406 (2017)] that copper atoms occupy lattice positions in the basal plane of the tetragonal unit cell.
Pair distribution function analysis of neutron-scattering data and of ab initio molecular dynamics results have been employed to study short-range structural correlations and their temperature dependence in a heavily disordered dielectric material , and 0.61). Intrinsic disorder caused by a partial occupation of the cationic sites by differently sized Sr and Ba atoms and their vacancies introduces important local strains to the structure and directly influences the Nb- octahedra tilting. The resulting complex system of tilts is found to be both temperature and Sr-doping sensitive with the biggest tilt magnitudes reached at low temperatures and high strontium contents, where ferroelectric relaxor behavior appears. We find evidence for two Nb- subsystems with different variations of niobium-oxygen bond lengths, distinct dynamics, and disparate levels of deviation from macroscopic polarization direction. These findings establish a detailed picture of the local structure of and provide a deeper insight into the origins of the materials dielectric properties.