First-principles study of Fe-based superconductors: A comparison of screened hybrid functional with gradient corrected functional

► Two typical Fe-based superconductors are studied with first-principles calculations. ► Comparison of screened hybrid functional with gradient corrected functional is made. ► Semimetal state in magnetic orders with GGA is semiconducting with hybrid functional. ► Local magnetic moment of Fe atom enlarges from GGA to hybrid functional calculations. ► Comparison with other calculations shows respective role of exchange and correlation.