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arXiv · 1603.04952

Magnetic Properties Controlled by Interstitial or Interlayer Cations in Iron Chalcogenides

Shan-Chang Tang·Ming-Cui Ding·Yu-Zhong Zhang
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Abstract

By applying density functional theory calculations to iron chalcogenides, we find that magnetic order in Fe$_{1+y}$Te and magnetic instability at $(\pi,\pi)$ in K$_y$Fe$_2$Se$_2$ are controlled by interstitial and interlayer cations, respectively. While in Fe$_{1+y}$Te, 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 $(\pi,\pi)$ which is believed to be responsible for the Cooper pairing in iron pnictides is significantly enhanced when $y$ is much smaller than $1$ in K$_y$Fe$_2$Se$_2$. Our results indicate that, similar to iron pnictides, itinerant electrons play important roles in iron chalcogenides, even though the fluctuating local moments become larger.

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Shan-Chang Tang, Ming-Cui Ding, Yu-Zhong Zhang. 2016-03-16. Magnetic Properties Controlled by Interstitial or Interlayer Cations in Iron Chalcogenides. https://doi.org/10.1038/srep19031

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