Journal
PHYSICAL REVIEW B
Volume 83, Issue 19, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.83.193104
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Funding
- NSFC
- NSF of Zhejiang Province
- MOST
- Fundamental Research Funds for the Central Universities of China [2010QNA3026]
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Electronic structure and magnetic properties for iron-deficient TlFe2-xSe2 compounds are studied by first-principles calculations. We find that for the case of x = 0.5 with a Fe vacancy ordered orthorhombic superstructure, the ground state exhibits a stripelike antiferromagnetic ordering and opens a sizable band gap if the short-ranged Coulomb interaction of Fe-3d electrons is moderately strong, manifesting a possible Mott insulating state. While increasing Fe vacancies from the x = 0 side, where the band structure is similar to that of a heavily electron-doped FeSe system, the Mott localization can be driven by kinetic energy reduction, as evidenced by the band narrowing effect. Implications of this scenario in the recent experiments on TlFe2-xSe2 are discussed.
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