Prediction of high-Tc superconductivity in ternary actinium beryllium hydrides at low pressure

超导电性 三元运算 相图 亚稳态 物理 从头算 环境压力 结晶学 材料科学 热力学 相(物质) 凝聚态物理 量子力学 化学 计算机科学 程序设计语言
作者
Kun Gao,Wenwen Cui,Jingming Shi,Artur P. Durajski,Jian Hao,Silvana Botti,Miguel A. L. Marques,Yinwei Li
出处
期刊:Physical review [American Physical Society]
卷期号:109 (1) 被引量:39
标识
DOI:10.1103/physrevb.109.014501
摘要

Hydrogen-rich superconductors are promising candidates to achieve room-temperature superconductivity. However, the extreme pressures needed to stabilize these structures significantly limit their practical applications. An effective strategy to reduce the external pressure is to add a light element M that binds with H to form MHx units, acting as a chemical precompressor. We exemplify this idea by performing ab initio calculations of the Ac-Be-H phase diagram, proving that the metallization pressure of Ac-H binaries, for which critical temperatures as high as 200 K were predicted at 200 GPa, can be significantly reduced via beryllium incorporation. We identify three thermodynamically stable (AcBe2H10, AcBeH8, and AcBe2H14) and four metastable compounds (fcc AcBeH8, AcBeH10, AcBeH12 and AcBe2H16). All of them are superconductors. In particular, fcc AcBeH8 remains dynamically stable down to 10 GPa, where it exhibits a superconducting transition temperature Tc of 181 K. The Be-H bonds are responsible for the exceptional properties of these ternary compounds and allow them to remain dynamically stable close to ambient pressure. Our results suggest that high-Tc superconductivity in hydrides is achievable at low pressure and may stimulate experimental synthesis of ternary hydrides.
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