arXivDaily arXiv每日学术速递 周一至周五更新
arXiv 0907.1259cond-mat.supr-concond-mat.str-el
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铁磷族化合物的紧束缚模型

Tight binding model for iron pnictides

M. J. Calderon, B. Valenzuela, E. Bascones

摘要:

我们提出了一个五带紧束缚模型的Fe-As层的铁磷属化合物与跳跃幅度计算Slater-Koster框架内。在DFT中发现的能带结构,包括带的轨道内容,很好地再现使用只有四个拟合参数,以确定所有的跳跃幅度。该模型允许研究的角度$α$的Fe-As键和Fe-平面形成的修改所造成的电子结构的变化,并恢复先前在文献中讨论的现象。我们还发现,在$α$的变化修改的形状和费米面片的轨道内容。

英文摘要:

We propose a five-band tight-binding model for the Fe-As layers of iron pnictides with the hopping amplitudes calculated within the Slater-Koster framework. The band structure found in DFT, including the orbital content of the bands, is well reproduced using only four fitting parameters to determine all the hopping amplitudes. The model allows to study the changes in the electronic structure caused by a modification of the angle $α$ formed by the Fe-As bonds and the Fe-plane and recovers the phenomenology previously discussed in the literature. We also find that changes in $α$ modify the shape and orbital content of the Fermi surface sheets.

机构、总结、中文摘要均由AI分析而来,可能存在错误,请以论文正文为准。

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