论文标题
硼化氢中没有相当大的超导性：第一原理研究
Absence of sizable superconductivity in hydrogen boride: A first principles study
论文作者
论文摘要
最近合成的硼化氢单层在CMMM相中是一个有前途的超导体，因为它与MGB2相似，并且其结构中具有较大的氢含量。利用基于密度功能理论的第一原理计算，我们研究了其电子，振动和超导性能，并得出结论，尽管期望氢氢氢氢氢氢氢支处理产生虽然没有相当大的超导临界温度。系统中氢的存在改变了硼 - 波朗的键，从而削弱了电子 - 光子相互作用。我们研究了通过掺杂系统来增强临界温度的效果，但是电子或孔的包含揭示了无效。我们将该系统的较小临界温度归因于在费米水平的状态下消失的氢特征，该特征由硼P状态主导。我们的结果确定在费米水平上需要大量的氢状状态，以达到氢化单层中的大型超导临界温度。
The recently synthesized hydrogen boride monolayer in the Cmmm phase is a promising super-conductor due to its similarity to MgB2 and the large hydrogen content in its structure. Making use of first-principles calculations based on density functional theory, we study its electronic, vibrational,and superconducting properties and conclude that, despite the expectations, hydrogen boride does not have a sizable superconducting critical temperature. The presence of hydrogen in the system alters the boron-boron bonding, weakening the electron-phonon interaction. We have studied the effect of enhancing the critical temperature by doping the system, but the inclusion of electrons or holes reveals ineffective. We attribute the small critical temperature of this system to the vanishing hydrogen character of the states at the Fermi level, which are dominated by boron p states. Our results determine that a large proportion of hydrogen-like states are needed at the Fermi level to attain a large superconducting critical temperature in hydrogenated monolayers.
