دانلود Density functional calculations of the Mössbauer parameters in hexagonal ferrite SrFe12O19

Abstract

Mössbauer  parameters  in  a  magnetoplumbite-type  hexagonal  ferrite,  SrFe12O19,  are computed  using  the  all-electron  band  structure  calculation  based  on  the  density  functional theory. The theoretical isomer shift and quadrupole splitting are consistent with experimentally  obtained  values.  The  absolute  values  of  hyperfine  splitting  parameters  are found  to  be  underestimated,  but  the  relative  scale  can  be  reproduced.  The  present  results validate  the  site-dependence  of  Mössbauer  parameters  obtained  by  analyzing  experimental spectra of hexagonal ferrites. The results also show the usefulness of theoretical  calculations for increasing the reliability of interpretation of the Mössbauer spectra.