Condensed Matter Theory Group, Department of Physics and Materials Science, Uppsala University, Box 530 SE-751 21, Uppsala, Sweden.
Proc Natl Acad Sci U S A. 2010 Feb 16;107(7):2793-6. doi: 10.1073/pnas.0914462107. Epub 2010 Jan 26.
The long-standing prediction that hydrogen can assume a metallic state under high pressure, combined with arguments put forward more recently that this state might even be superconducting up to high temperatures, continues to spur tremendous research activities toward the experimental realization of metallic hydrogen. These efforts have however so far been impeded by the enormous challenges associated with the exceedingly large required pressure. Hydrogen-dense materials, of the MH(4) form (where M can be, e.g., Si, Ge, or Sn) or of the MH(3) form (with M being, e.g., Al, Sc, Y, or La), allow for the rather exciting opportunity to carry out a proxy study of metallic hydrogen and associated high-temperature superconductivity at pressures within the reach of current techniques. At least one experimental report indicates that a superconducting state might have been observed already in SiH(4), and several theoretical studies have predicted superconductivity in pressurized hydrogen-rich materials; however, no systematic dependence on the applied pressure has yet been identified so far. In the present work, we have used first-principles methods in an attempt to predict the superconducting critical temperature (T(c)) as a function of pressure (P) for three metal-hydride systems of the MH(3) form, namely ScH(3), YH(3), and LaH(3). By comparing the obtained results, we are able to point out a general trend in the T(c)-dependence on P. These gained insights presented here are likely to stimulate further theoretical studies of metallic phases of hydrogen-dense materials and should lead to new experimental investigations of their superconducting properties.
长期以来,人们一直预测在高压下氢可以呈现金属状态,再加上最近提出的论点,即这种状态甚至可能在高温下超导,这一直激发着人们开展巨大的研究活动,以实现金属氢的实验。然而,到目前为止,这些努力一直受到与所需压力极大相关的巨大挑战的阻碍。MH(4)形式(其中 M 可以是 Si、Ge 或 Sn 等)或 MH(3)形式(其中 M 可以是 Al、Sc、Y 或 La 等)的高密度氢材料为在当前技术可达到的压力范围内对金属氢和相关高温超导进行代理研究提供了相当令人兴奋的机会。至少有一份实验报告表明,超导态可能已经在 SiH(4)中观察到,并且有几项理论研究预测了富氢加压材料中的超导性;然而,到目前为止,还没有确定与所施加压力的系统依赖性。在本工作中,我们使用第一性原理方法试图预测三种 MH(3)形式的金属氢化物体系 ScH(3)、YH(3)和 LaH(3)的超导临界温度 (T(c))作为压力 (P) 的函数。通过比较得到的结果,我们能够指出 T(c)对 P 的依赖的一般趋势。这里提出的这些见解可能会激发对高密度氢材料的金属相的进一步理论研究,并导致对其超导性质的新的实验研究。