arXivDaily arXiv每日学术速递 周一至周五更新
arXiv 1102.2002cond-mat.supr-concond-mat.mtrl-sci
收藏

mackinawite(tetrahydroxide FeS)中的磁有序:强巡游自旋涨落的证据

Magnetic ordering in mackinawite (tetragonal FeS): evidence for strong itinerant spin fluctuations

Kideok D. Kwon, Keith Refson, Sharon Bone, Ruimin Qiao, Wan-li Yang, Zhi Liu, Garrison Sposito

摘要:

麦基诺石是一种天然存在的层状FeS矿物,在地球化学循环中非常重要,最近,对微生物燃料电池的发展也很重要。关于这种矿物的磁性,已经发表了验证结果,穆斯堡尔谱表明没有磁性有序,密度泛函理论预测反铁磁基态,类似于铁基高温超导体,它是同构的,并且已知磁性被强烈的巡回自旋波动抑制。我们研究了后者的可能性mackinawite使用光电子能谱(PES),近边X射线吸收精细结构光谱(XAS),和密度泛函理论(DFT)计算。我们的Fe 3s芯能级PES谱显示出明显的交换能劈裂(2.9 eV),与Fe离子上1 μB的磁矩一致,而Fe L边XAS谱显示出与Fe金属中的Fe 3d电子类似的离域的Fe 3d电子。密度泛函理论计算表明,mackinawite的基态是单条纹反铁磁的,Fe的磁矩(2.7 μB)明显大于实验估计值,并且对S的高度和晶格参数有很强的依赖性.如果强自旋涨落是铁基超导体中电子配对的介导者,那么我们推测mackinawite可能是最简单的铁基超导体之一。

英文摘要:

Mackinawite is a naturally-occurring layer type FeS mineral well-known to be important in biogeochemical cycles and, more recently, to the development of microbial fuel cells. Conflicting results have been published as to the magnetic properties of this mineral, with Mössbauer spectroscopy indicating no magnetic ordering and density functional theory predicting an antiferromagnetic ground state, similar to the Fe-based high-temperature superconductors with which it is isostructural and for which it is known that magnetism is suppressed by strong itinerant spin fluctuations. We investigated this latter possibility for mackinawite using photoemission spectroscopy (PES), near-edge X-ray absorption fine structure spectroscopy (XAS), and density functional theory (DFT) computations. Our Fe 3s core-level PES spectrum of mackinawite showed a clear exchange-energy splitting (2.9 eV) consistent with a 1 μB magnetic moment on the Fe ions, while the Fe L-edge XAS spectrum indicated rather delocalized Fe 3d electrons in mackinawite similar to those in Fe metal. DFT computations demonstrated that the ground state of mackinawite is single-stripe antiferromagnetic, with an Fe magnetic moment (2.7 μB) that is significantly larger than the experimental estimate and has a strong dependence on the S height and lattice parameters. All of these trends signal the existence of strong itinerant spin fluctuations.If strong spin fluctuations prove to be the mediators of electron pairing in these Fe-based superconductors, we conjecture that mackinawite may be one of the simplest Fe-based superconductors.

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。

↑