Density functional study of the over-doped iron chalcogenide: TlFe2Se2 with ThCr2Si2 structure

  title={Density functional study of the over-doped iron chalcogenide: TlFe2Se2 with ThCr2Si2 structure},
  author={Lijun Zhang and David J. Singh},
  journal={Physical Review B},
We report density functional calculations of electronic structure and magnetic properties of ternary iron chalcogenide TlFe{sub 2}Se{sub 2}, which occurs in the ThCr{sub 2}Si{sub 2} structure and discuss the results in relation to the iron-based superconductors. The ground state is antiferromagnetic with checkerboard order and Fe moment {approx}1.90{micro}{sub B}. There is strong magnetoelastic coupling similar to the Fe-based superconductors, reflected in a sensitivity of the Se position to… 
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Since the negative formation energy of Tl vacancies corresponds to metastability of the compound, we also checked the heat of formation for TlFe2Se2 in terms of elements. The obtained value is -1