Calculations of Hyperfine parameters in solids based on DFT and using WIEN2k

  

 Hyperfine parameters:

 theoretical EFG calculations

 The Verwey transition in RBaFe2O5

 Mössbauer spectroscopy:

structural changes in YBaFeO5

 antiferromagnetic structure

 magnetic moments and band gap

 Charge transfer (in GGA+U)

 Structure optimization (GGA+U)

 Determination of U

 magnetic interactions

 Exchange interactions Jij

 Inelastic neutron scattering

 Theoretical calculations of Jij

 Investigated magnetic configurations

 Calculated exchange parameters

 

 

https://indico.cern.ch/event/30902/contributions/713145/attachments/590312/812528/01_2010_HFI_genf_web.pdf