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arXiv 2304.04447cond-mat.supr-concond-mat.mtrl-sci
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Lu-N-H体系中环境超导电性的搜寻

Search for ambient superconductivity in the Lu-N-H system

Pedro P. Ferreira, Lewis J. Conway, Alessio Cucciari, Simone Di Cataldo, Federico Giannessi, Eva Kogler, Luiz T. F. Eleno, Chris J. Pickard, Christoph Heil, Lilia Boeri

AI总结:

本研究通过大规模结构预测与密度泛函微扰理论计算,系统搜寻Lu-N-H体系中的超导相,确认无常规机制可解释所报道的室温超导电性。

摘要:

受Dasenbrock等人最近报道的N掺杂氢化镥在近环境压力下具有室温超导电性[Nature 615, 244 (2023)]的启发,我们对Lu-N-H体系的相图进行了全面、详细的研究,寻找超导相。我们将从头算晶体结构预测与基于数据的瞬态原子间势相结合,采样了超过200,000种不同的结构。在预测的超过150种位于凸包约50 meV以内的亚稳结构中,我们确定了52个常规超导电性的可行候选结构,并利用密度泛函微扰理论计算了它们的超导性质。尽管对于其中一些结构,我们确实预测了有限的超导转变温度Tc,但没有任何一个能与Dasenbrock等人报道的室温超导电性相媲美。我们的工作加入了近环境超导电性报道之后更广泛的社区努力,毫无疑问地证实了没有常规机制可以解释所报道的Lu-N-H中的Tc。

英文摘要:

Motivated by the recent report of room-temperature superconductivity at near-ambient pressure in N-doped lutetium hydride by Dasenbrock et al. [Nature 615, 244 (2023)], we performed a comprehensive, detailed study of the phase diagram of the Lu-N-H system, looking for superconducting phases. We combined ab initio crystal structure prediction with ephemeral data-derived interatomic potentials to sample over 200,000 different structures. Out of the more than 150 structures predicted to be metastable within $\sim$ 50 meV from the convex hull we identify 52 viable candidates for conventional superconductivity, for which we computed their superconducting properties from Density Functional Perturbation Theory. Although for some of these structures we do predict a finite superconducting $T_{\text{c}}$, none is even remotely compatible with room-temperature superconductivity as reported by Dasenbrock et al. Our work joins the broader community effort that has followed the report of near-ambient superconductivity, confirming beyond reasonable doubt that no conventional mechanism can explain the reported $T_{\text{c}}$ in Lu-N-H.

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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