Stability and bonding nature of clathrate H cages in a near-room-temperature superconductor LaH10
- Authors
- Yi, Seho; Wang, Chongze; Jeon, Hyunsoo; Cho, Jun-Hyung
- Issue Date
- Feb-2021
- Publisher
- AMER PHYSICAL SOC
- Citation
- PHYSICAL REVIEW MATERIALS, v.5, no.2, pp.1 - 6
- Indexed
- SCIE
SCOPUS
- Journal Title
- PHYSICAL REVIEW MATERIALS
- Volume
- 5
- Number
- 2
- Start Page
- 1
- End Page
- 6
- URI
- https://scholarworks.bwise.kr/hanyang/handle/2021.sw.hanyang/142415
- DOI
- 10.1103/PhysRevMaterials.5.024801
- ISSN
- 2475-9953
- Abstract
- Lanthanum hydride (LaH10) with a sodalitelike clathrate structure was experimentally synthesized to exhibit a near-room-temperature superconductivity under megabar pressures. Based on first-principles density-functional theory calculations, we reveal that the metal framework of La atoms has 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. Furthermore, the interaction between La atom and H cage induces a delocalization of La 5p semicore states to hybridize with the H 1s state. Consequently, the bonding nature of LaH10 is characterized as a mixture of ionic and covalent bonding between La atom and H cage. Our findings demonstrate that anionic and semicore electrons play important roles in stabilizing clathrate H cages in LaH10, which can be broadly applicable to other compressed rare-earth hydrides with clathrate structures.
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