{"title":"Crystal structure evolution and superconductivity of YBH8 under pressure from first principles","authors":"Fang-guang Kuang, Yong-qiang Xu, Xiao-zhen Yan, Qin-xin Li, Shao Xiao, Shu-ying Kang, Chuan-zhao Zhang","doi":"10.1140/epjp/s13360-025-06056-y","DOIUrl":null,"url":null,"abstract":"<div><p>Reducing the stability pressure and enhancing superconductivity are the current missions in the research on superconducting hydrides. Rare-earth borohydrides have attracted extensive attention in very recent years. Using CALYPSO methodology and first-principles calculations, we investigated pressure-dependent behaviors of YBH<sub>8</sub> borohydride compounds. <i>P</i>2<sub>1</sub>/<i>m</i>-YBH<sub>8</sub> is stable at 100–160 GPa, transitioning to <i>C</i>2/<i>c</i>-YBH<sub>8</sub> stable at 160–300 GPa. Dual bonding in BH<sub>n</sub> units and metallic nature of both structures were confirmed. <i>C</i>2/<i>c</i>-YBH<sub>8</sub>ʼs superconducting transition temperature exceeds 70 K at 200 GPa and 72 K at 300 GPa, mainly due to BH<sub>6</sub> units. This research contributes to understanding ytterbium-based borohydrides and provides a reference for future experiments and superconductivity investigations.</p></div>","PeriodicalId":792,"journal":{"name":"The European Physical Journal Plus","volume":"140 2","pages":""},"PeriodicalIF":2.8000,"publicationDate":"2025-02-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"The European Physical Journal Plus","FirstCategoryId":"4","ListUrlMain":"https://link.springer.com/article/10.1140/epjp/s13360-025-06056-y","RegionNum":3,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"PHYSICS, MULTIDISCIPLINARY","Score":null,"Total":0}
引用次数: 0
Abstract
Reducing the stability pressure and enhancing superconductivity are the current missions in the research on superconducting hydrides. Rare-earth borohydrides have attracted extensive attention in very recent years. Using CALYPSO methodology and first-principles calculations, we investigated pressure-dependent behaviors of YBH8 borohydride compounds. P21/m-YBH8 is stable at 100–160 GPa, transitioning to C2/c-YBH8 stable at 160–300 GPa. Dual bonding in BHn units and metallic nature of both structures were confirmed. C2/c-YBH8ʼs superconducting transition temperature exceeds 70 K at 200 GPa and 72 K at 300 GPa, mainly due to BH6 units. This research contributes to understanding ytterbium-based borohydrides and provides a reference for future experiments and superconductivity investigations.
期刊介绍：
The aims of this peer-reviewed online journal are to distribute and archive all relevant material required to document, assess, validate and reconstruct in detail the body of knowledge in the physical and related sciences.
The scope of EPJ Plus encompasses a broad landscape of fields and disciplines in the physical and related sciences - such as covered by the topical EPJ journals and with the explicit addition of geophysics, astrophysics, general relativity and cosmology, mathematical and quantum physics, classical and fluid mechanics, accelerator and medical physics, as well as physics techniques applied to any other topics, including energy, environment and cultural heritage.
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