arXiv 1609.095362016-09-29cond-mat.mtrl-scicond-mat.supr-conphysics.chem-phphysics.comp-ph

高压下超导铁铋金属间化合物的预测

Prediction of superconducting iron-bismuth intermetallic compounds at high pressure

Maximilian Amsler, S. Shahab Naghavi, Chris Wolverton

备注：: 9 pages, 9 figures

摘要：

在高压实验中材料的合成最近引起了越来越多的关注，特别是自从在硫-氢和其他富氢系统中发现破纪录的超导温度以来。通常，高压实验中的初始前体包含已知在环境条件下形成化合物的组成元素，然而，在环境条件下不混溶的系统中发现高压相构成了额外的材料设计挑战。我们进行了广泛的多组分$ab\,initio$结构搜索在不混溶的Fe-Bi系统在高压和报告的两个稳定的化合物在压力高于$\approx36$ GPa，FeBi $_2$和FeBi $_3$的令人惊讶的发现。根据我们的预测，FeBi $_2$是一种处于磁性边界的金属，在40 GPa下具有传统的电子-声子介导的超导转变温度为$T_{\rm c}=1.3$ K。与其他铁基材料类似，FeBi $_2$可能是一种非传统的超导体，其实际$T_{\rm c}$显著超过Bardeen-Cooper-Schrieffer（BCS）理论中获得的值。

英文摘要：

The synthesis of materials in high-pressure experiments has recently attracted increasing attention, especially since the discovery of record breaking superconducting temperatures in the sulfur-hydrogen and other hydrogen-rich systems. Commonly, the initial precursor in a high pressure experiment contains constituent elements that are known to form compounds at ambient conditions, however the discovery of high-pressure phases in systems immiscible under ambient conditions poses an additional materials design challenge. We performed an extensive multi component $ab\,initio$ structural search in the immiscible Fe--Bi system at high pressure and report on the surprising discovery of two stable compounds at pressures above $\approx36$ GPa, FeBi$_2$ and FeBi$_3$. According to our predictions, FeBi$_2$ is a metal at the border of magnetism with a conventional electron-phonon mediated superconducting transition temperature of $T_{\rm c}=1.3$ K at 40 GPa. In analogy to other iron-based materials, FeBi$_2$ is possibly a non-conventional superconductor with a real $T_{\rm c}$ significantly exceeding the values obtained within Bardeen-Cooper-Schrieffer (BCS) theory.

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