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Mulliken Occupation as the Indicator of Transition to Superconducting State in SrFe₂As₂ and BaFe₂As₂

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Basing on the ab initio calculations performed within full potential local orbital minimum basis method, the Mulliken occupation of the Sr 5s (n_{5s}) and Ba 6p (n_{6p}) 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.
  • Institute of Physics, University of Silesia, Uniwersytecka 4, PL-40-007 Katowice, Poland
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