Mulliken Occupation as the Indicator of Transition to Superconducting State in SrFe2As2and BaFe2As2

Abstract

Basing on the ab initio calculations performed within full potential local orbital minimum basis method, the Mulliken occupation of the Sr 5s (n5s) and Ba 6p (n6p) states can serve as an indicator of transition to the superconducting state in doped SrFe2As2 and BaFe2As2 compounds where the iron was substituted with cobalt or in the pristine compounds under pressure. The estimated pressure, at which both compounds exhibit superconductivity based on Sr 5s and Ba 6p occupation is in good agreement with the recently published experimental data.