三元运算
氢化物
方解石
氢
材料科学
热力学
算法
结晶学
物理
高压
化学
计算机科学
量子力学
程序设计语言
催化作用
沸石
生物化学
作者
Simone Di Cataldo,Christoph Heil,W. Hanke,Lilia Boeri
出处
期刊:Physical review
日期:2021-07-29
卷期号:104 (2)
被引量:113
标识
DOI:10.1103/physrevb.104.l020511
摘要
In the last five years a large number of new high-temperature superconductors have been predicted and experimentally discovered among hydrogen-rich crystals, at pressures, which are way too high to meet any practical application. In this paper, we report the computational prediction of a hydride superconductor, $\mathrm{La}{\mathrm{BH}}_{8}$, with a ${T}_{\text{c}}$ of 126 K at a pressure of 50 GPa, thermodynamically stable above 100 GPa, and dynamically stable down to 40 GPa, an unprecedentedly low pressure for high-${T}_{\text{c}}$ hydrides. $\mathrm{La}{\mathrm{BH}}_{8}$ can be seen as a ternary sodalite-like hydride, in which a metallic hydrogen sublattice is stabilized by the chemical pressure exerted by the La-B scaffolding, which achieves a more efficient packing of atoms than in binary sodalite hydrides thanks to the combination of elements with very different sizes. The proposed aufbau principle may be exploited to design high-${T}_{\text{c}}$ hydrides that survive at even lower pressure, through a careful choice of the elements.
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