论文标题
在室温超导体lah $ _ {10} $
Stabilization mechanism of clathrate H cages in a room-temperature superconductor LaH$_{10}$
论文作者
论文摘要
在实验中实现了hydride lah $ _ {10} $带有苏打状的杂质结构，以在兆巴压力下表现出室温超导性。根据第一原理的计算，我们揭示了LA原子的金属框架在间隙区域具有过量的电子。这种阴离子电子很容易被捕获以形成H笼的稳定覆盖结构。因此，我们建议从LA到H原子的电荷转移主要由LA框架的电气特性驱动。此外，LA原子与H Cages之间的相互作用引起了LA-5 $ P $ SEMICORE State的）与H-1 $ S $ State杂交。因此，LA原子和H笼之间的键合的特征是离子和共价的混合物。我们的发现表明，阴离子和半岩电子在稳定lah $ _ {10} $中稳定外壳H笼中起着重要作用，这可以广泛适用于其他具有杂质结构的高压稀有液体。
Lanthanum hydride LaH$_{10}$ with a sodalitelike clathrate structure was experimentally realized to exhibit a room-temperature superconductivity under megabar pressures. Based on first-principles calculations, we reveal that the metal framework of La atoms has the excess electrons at interstitial regions. Such anionic electrons are easily captured to form a stable clathrate structure of H cages. We thus propose that the charge transfer from La to H atoms is mostly driven by the electride property of the La framework. Further, the interaction between La atoms and H cages induces a delocalization of La-5$p$ semicore states to hybridize with H-1$s$ state. Consequently, the bonding nature between La atoms and H cages is characterized as a mixture of ionic and covalent. Our findings demonstrate that anionic and semicore electrons play important roles in stabilizing clathrate H cages in LaH$_{10}$, which can be broadly applicable to other high-pressure rare-earth hydrides with clathrate structures.
