Full metadata record
DC Field | Value | Language |
---|---|---|
dc.contributor.author | 조준형 | - |
dc.date.accessioned | 2022-10-27T02:11:47Z | - |
dc.date.available | 2022-10-27T02:11:47Z | - |
dc.date.issued | 2021-02 | - |
dc.identifier.citation | PHYSICAL REVIEW MATERIALS, v. 5, no. 2, article no. 24801 | en_US |
dc.identifier.issn | 2475-9953 | en_US |
dc.identifier.uri | https://journals.aps.org/prmaterials/abstract/10.1103/PhysRevMaterials.5.024801 | en_US |
dc.identifier.uri | https://repository.hanyang.ac.kr/handle/20.500.11754/175863 | - |
dc.description.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. | en_US |
dc.description.sponsorship | This work was supported by the National Research Foundation of Korea (NRF) grant funded by the Korean Government (Grants No. 2019R1A2C1002975, No. 2016K1A4A3914691, and No. 2015M3D1A1070609). The calculations were performed by the KISTI Supercomputing Center through the Strategic Support Program (Program No. KSC-2020-CRE-0163) for the supercomputing application research. | en_US |
dc.language.iso | en | en_US |
dc.publisher | AMER PHYSICAL SOC | en_US |
dc.title | Stability and bonding nature of clathrate H cages in a near-room-temperature superconductor LaH10 | en_US |
dc.type | Article | en_US |
dc.relation.no | 2 | - |
dc.relation.volume | 5 | - |
dc.identifier.doi | 10.1103/PhysRevMaterials.5.024801 | en_US |
dc.relation.page | 4801-4801 | - |
dc.relation.journal | PHYSICAL REVIEW MATERIALS | - |
dc.contributor.googleauthor | Yi, Seho | - |
dc.contributor.googleauthor | Wang, Chongze | - |
dc.contributor.googleauthor | Jeon, Hyunsoo | - |
dc.contributor.googleauthor | Cho, Jun-Hyung | - |
dc.relation.code | 2021007353 | - |
dc.sector.campus | S | - |
dc.sector.daehak | COLLEGE OF NATURAL SCIENCES[S] | - |
dc.sector.department | DEPARTMENT OF PHYSICS | - |
dc.identifier.pid | chojh | - |
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