超导电性
三元运算
相图
亚稳态
物理
从头算
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,A.P. Durajski,Jian Hao,Silvana Botti,Miguel A. L. Marques,Yinwei Li
出处
期刊:Physical review
日期:2024-01-03
卷期号:109 (1)
被引量:9
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 ${\mathrm{MH}}_{x}$ 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 (${\mathrm{AcBe}}_{2}{\mathrm{H}}_{10}, {\mathrm{AcBeH}}_{8}$, and ${\mathrm{AcBe}}_{2}{\mathrm{H}}_{14}$) and four metastable compounds (fcc ${\mathrm{AcBeH}}_{8}, {\mathrm{AcBeH}}_{10}, {\mathrm{AcBeH}}_{12}$ and ${\mathrm{AcBe}}_{2}{\mathrm{H}}_{16}$). All of them are superconductors. In particular, fcc ${\mathrm{AcBeH}}_{8}$ remains dynamically stable down to 10 GPa, where it exhibits a superconducting-transition temperature ${T}_{\text{c}}$ 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-${T}_{\text{c}}$ superconductivity in hydrides is achievable at low pressure and may stimulate experimental synthesis of ternary hydrides.
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