Density functional study of the overdoped iron chalcogenide TlFe_2Se_2 with ThCr_2Si_2 structure

Lijun Zhang; D. J. Singh

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Density functional study of the overdoped iron chalcogenide TlFe_2Se_2 with ThCr_2Si_2 structure

机译：ThCr_2Si_2结构的重掺杂硫族铁TlFe_2Se_2的密度泛函研究

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摘要

We report density functional calculations of electronic structure and magnetic properties of ternary iron chalcogenide TlFe_2Se_2, which occurs in the ThCr_2Si_2 structure and discuss the results in relation to the iron-based superconductors. The ground state is antiferromagnetic with checkerboard order and Fe moment ～ 1.90μ_B. There is strong magnetoelastic coupling similar to the Fe-based superconductors, reflected in a sensitivity of the Se position to magnetism. Tl is monovalent in this compound, providing heavy electron doping of 0.5 additional carriers per Fe relative to the parent compounds of the Fe-based superconductors. Other than the change in electron count, the electronic structure is rather similar to those materials. In particular, the Fermi surface is closely related to those of the Fe-based superconductors, except that the electron cylinders are larger, and the hole sections are suppressed. This removes the tendency toward a spin-density wave.

机译：我们报告了发生在ThCr_2Si_2结构中的三价硫族元素TlFe_2Se_2的电子结构和磁性的密度泛函计算，并讨论了与铁基超导体有关的结果。基态是反铁磁性的，呈棋盘状，铁矩约为1.90μ_B。 Se位置对磁性的敏感性反映出类似于Fe基超导体的强磁弹性耦合。 T1在该化合物中是单价的，相对于Fe基超导体的母体化合物，每个Fe提供了0.5个额外载流子的重电子掺杂。除了电子计数的变化以外，电子结构与那些材料相当相似。特别地，费米表面与铁基超导体的表面紧密相关，除了电子圆柱体更大并且抑制了空穴截面。这消除了自旋密度波的趋势。

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《Physical review》 |2009年第9期|771-776|共6页
作者
Lijun Zhang; D. J. Singh;
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Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831-6114, USA;

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正文语种 eng
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electronic structure; intermetallic compounds; nonconventional mechanisms (spin fluctuations, polarons and bipolarons, resonating valence bond model, anyon mechanism, marginal fermi liquid, luttinger liquid, etc.); band and itinerant models;

机译：电子结构;金属间化合物;非常规机理（自旋涨落;极化子和双极化子;共振价键模型;任意子机理;费米边际液体;助剂液体等）;带和流动模型;

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7. Density Functional Study of the Over-Doped Iron Chalcogenide: TlFe$_{2}$Se$_{2}$ with ThCr$_{2}$Si$_{2}$ structure [O] . Zhang, Lijun, Singh, D. J. 2009

机译：过量掺杂铁硫族化合物的密度泛函研究： TlFe $ _ {2} $ se $ _ {2} $与ThCr $ _ {2} $ si $ _ {2} $结构

Density functional study of the overdoped iron chalcogenide TlFe_2Se_2 with ThCr_2Si_2 structure

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