Determination of the 3D atomic spatial distribution around Mn in (Mn, Zn)O films using multidimensional interpolation of XANES spectra

The Mn KK-edge X-Ray Absorption Near Edge Structure (XANES) technique has been used to study the local structures of (Zn, Mn)O films with low Mn-doped concentration prepared by pulsed laser deposition method. XANES results directly show that the majority of Mn atoms are incorporated at Zn substitutional sites. It is important to use non-muffin–tin potential to precise reproduction of spectral features. Using the method of multidimensional interpolation of XANES spectra the atomic spatial distribution around Mn interputes was refined. We have observed close to cubic symmetry around Mn atoms in a ZnO hexagonal lattice, in addition to values of interatomic distances. The proposed method opens new opportunities of XANES as a 3D structure probe of solids.