期刊
NATURE PHYSICS
卷 17, 期 1, 页码 63-+出版社
NATURE RESEARCH
DOI: 10.1038/s41567-020-1009-3
关键词
-
资金
- CINECA award under the ISCRA initiative
- European Research Council (ERC) under the European Union's Horizon 2020 research and innovation programme [802533]
- European Research Council (ERC) [802533] Funding Source: European Research Council (ERC)
Numerical calculations considering the quantum fluctuations of protons under high pressure explain the optical properties of hydrogen, with hydrogen metallization predicted to occur at 380 GPa in phase III. Replacing hydrogen with deuterium is expected to substantially increase the conductivity and optical gap, emphasizing the isotope dependence of metallization driven by quantum fluctuations.
Numerical calculations that include the quantum fluctuations of protons explain the optical properties of hydrogen at high pressure. Hydrogen metallization under stable conditions is a substantial step towards the realization of the first room-temperature superconductor. Recent low-temperature experiments(1-3)report different metallization pressures, ranging from 360 GPa to 490 GPa. In this work, we simulate the structural properties and vibrational Raman, infrared and optical spectra of hydrogen phase III, accounting for proton quantum effects. We demonstrate that nuclear quantum fluctuations downshift the vibron frequencies by 25%, introduce a broad lineshape into the Raman spectra and reduce the optical gap by 3 eV. We show that hydrogen metallization occurs at 380 GPa in phase III due to band overlap, in good agreement with transport data(2). Our simulations predict that this state is a black metal-transparent in the infrared-so the shiny metal observed at 490 GPa (ref.(1)) is not phase III. We predict that the conductivity onset and optical gap will substantially increase if hydrogen is replaced by deuterium, underlining that metallization is driven by quantum fluctuations and is thus isotope-dependent. We show how hydrogen acquires conductivity and brightness at different pressures, explaining the apparent contradictions in existing experimental scenarios(1-3).
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据