title: Magnetic Properties Controlled by Interstitial or Interlayer Cations in Iron Chalcogenides.
abstract: By applying density functional theory calculations to iron chalcogenides, we find that magnetic order in Fe1+yTe and magnetic instability at (π, π) in KyFe2Se2 are controlled by interstitial and interlayer cations, respectively. While in Fe1+yTe, magnetic phase transitions occur among collinear, exotic bicollinear and plaquette-ordered antiferronmagnetic states when the height of interstitial irons measured from iron plane or the concentration of interstitial irons is varied, the magnetic instability at (π, π) which is believed to be responsible for the Cooper pairing in iron pnictides is significantly enhanced when y is much smaller than 1 in KyFe2Se2. Our results indicate that, similar to iron pnictides, itinerant electrons play important roles in iron chalcogenides, even though the fluctuating local moments become larger.
authors.affiliation: Shanghai Key Laboratory of Special Artificial Microstructure Materials and Technology, School of Physics Science and engineering, Tongji University, Shanghai 264025, P.R. China.
authors.forename: Shan-Chang
authors.initials: SC
authors.lastname: Tang
authors.affiliation: Shanghai Key Laboratory of Special Artificial Microstructure Materials and Technology, School of Physics Science and engineering, Tongji University, Shanghai 264025, P.R. China.|School of Physics and Optoelectronic Engineering, Ludong University, Yantai 264025, P.R. China.
authors.forename: Ming-Cui
authors.initials: MC
authors.lastname: Ding
authors.affiliation: Shanghai Key Laboratory of Special Artificial Microstructure Materials and Technology, School of Physics Science and engineering, Tongji University, Shanghai 264025, P.R. China.|Beijing Computational Science Research Center, Beijing 100084, P. R. China.
authors.forename: Yu-Zhong
authors.initials: YZ
authors.lastname: Zhang