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arXiv 0810.3377cond-mat.supr-con
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新原型铁砷化物超导体AFFeAs的电子结构

Electronic Structure of New AFFeAs Prototype of Iron Arsenide Superconductors

I. A. Nekrasov, Z. V. Pchelkina, M. V. Sadovskii

摘要:

这一工作是由最近发现的新型层状铁磷族化合物高温超导体(Tc= 36 K)的新原型系统AFFeAs(A=Sr,Ca)引起的。在这里,我们报告从头算LDA结果的电子结构的AFFeAs系统。我们提供了两个新系统和参考LaOFeAs(La 111)化合物的电子性质之间的详细比较。在费米能级附近,所有三个系统具有基本相同的能带色散。然而,对于氟化铁系统,发现F(2 p)态在能量上与As(4p)态分离,这与La 111相反,其中O(2 p)态与As(4p)态强烈重叠。因此,在实际的非相互作用模型中只包括Fe(3d)和As(4p)轨道比La 111更合理。在AFFeAs材料中,用较小的离子半径Ca取代Sr,导致晶格收缩和更强的Fe(3d)-As(4p)杂化,导致Ca化合物的费米能级态密度值更小。因此,Ca系统在一定程度上使RE 111与后来的稀土元素相联系。然而,新氟化物的费米面被发现是接近完美的二维。我们也不期望超导性质与不同类型的A替代物有很强的相关性。

英文摘要:

This work is provoked by recent discovery of new class prototype systems AFFeAs (A=Sr,Ca) of novel layered ironpnictide High-Tc superconductors (Tc=36K). Here we report ab initio LDA results for electronic structure of the AFFeAs systems. We provide detailed comparison between electronic properties of both new systems and reference LaOFeAs (La111) compound. In the vicinity of the Fermi level all three systems have essentially the same band dispersions. However for iron fluoride systems F(2p) states were found to be separated in energy from As(4p) ones in contrast to La111, where O(2p) states strongly overlaps with As(4p). Thus it should be more plausible to include only Fe(3d) and As(4p) orbitals into a realistic noninteracting model than for La111. Moreover Sr substitution with smaller ionic radius Ca in AFFeAs materials leads to a lattice contruction and stronger Fe(3d)-As(4p) hybridization resulting in smaller value of the density of states at the Fermi level in the case of Ca compound. So to some extend Ca system reminds RE111 with later Rare Earths. However Fermi surface of new fluorides is found to be nearly perfect two-dimensional. Also we do not expect strong dependence of superconducting properties with respect to different types of A substitutes.

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