Theoretical analysis of the structural deformation in Mn-doped BaTiO3

An alternative theoretical method to simulate the structural deformation induced by Mn-doping in BaTiO3 is proposed. The periodic quantum-mechanical method is based on density functional theory at B3LYP level. The structural models were obtained from Rietveld refinement of the undoped and Mn doped BaTiO3 X-ray diffraction data. This modelization gives access to the dopant general effect on the electronic structure. In fact, the influence of the doping element itself on the electronic configuration is barely local; therefore, it is not included in the simulation. The simplicity of the model makes it available for working within a wide range of materials.