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Superconducting boron allotropes

机译：超导硼交滴

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摘要

The search for elemental allotropes is an active research field to get unusual structures with unique properties. The removal of metal atoms from pressure-induced stable binary compounds has become a useful method for obtaining elemental allotropes with interesting properties that otherwise would not be accessible at ambient pressure. Although three-dimensional boron allotropes have been studied extensively, none of those found so far are superconducting at ambient pressure. Here we propose that NaB_4 and Na_2B_(17) can be used as precursors to achieve superconducting boron allotropes at ambient pressure. First-principle swarm-intelligence structure search calculations identify several novel sodium bolides (e.g., Na_3B_2, Na_2B_3, NaB_4, and Na_2B_(17)) under high pressure. Interestingly, the B atoms in 14/mmm NaB_4 and Pm Na_2B_(17) form three-dimensional frameworks with open channels, where Na atoms are located. After the removal of Na atoms, two hitherto unknown boron allotropes, named as 14/mmm B_4 and PM B_(17), are stable at ambient pressure. They are metallic with superconducting critical temperatures of 19.8 and 15.4 K, respectively, becoming the highest ones among bulk boron allotropes. In addition, considering their predicted Vickers hardness of 27.3 and 26.8 GPa, they are also potential hard materials.
机译：搜索元素的Allotropes是一个有效的研究领域，以获得具有唯一属性的异常结构。从压力诱导的稳定二元化合物中除去金属原子已成为获得具有有趣性质的元素同种异体的有用方法，否则在环境压力下不可能进入。尽管已经广泛研究了三维硼偶像型异形阶，但到目前为止发现的那些在环境压力下是超导。在这里，我们提出了Nab_4和Na_2b_（17）可以用作在环境压力下实现超导硼偶像的前体。在高压下，第一原则群智能结构搜索计算识别几种新型胆汁钠（例如，Na_3b_2，Na_2b_3，Nab_4和Na_2b_（17））。有趣的是，14 / mmm Nab_4和PM Na_2b_（17）中的B原子形成三维框架，其具有Na原子所在的开放通道。除去Na原子后，两个迄今为止未知的硼同种异物，命名为14 / mmm B_4和PM B_（17），在环境压力下稳定。它们是金属，具有19.8和15.4k的超导临界温度，分别成为散装硼偶异质中最高的临界温度。此外，考虑到他们预测的维氏硬度为27.3和26.8 GPA，它们也是潜在的硬质材料。

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  • 来源
    《Physical review》 |2020年第17期|174507.1-174507.7|共7页
  • 作者

    Shoutao Zhang; Xin Du; Jianyan Lin; Aitor Bergara; Xin Chen; Xiaobing Liu; Xiaohua Zhang; Guochun Yang;

  • 作者单位

    Centre for Advanced Optoelectronic Functional Materials Research and Laboratory for UV Light-Emitting Materials and Technology of Ministry of Education Northeast Normal University Changchun 130024 China;

    Centre for Advanced Optoelectronic Functional Materials Research and Laboratory for UV Light-Emitting Materials and Technology of Ministry of Education Northeast Normal University Changchun 130024 China;

    Centre for Advanced Optoelectronic Functional Materials Research and Laboratory for UV Light-Emitting Materials and Technology of Ministry of Education Northeast Normal University Changchun 130024 China;

    Departamento de Fisica de la Materia Condensada Universidad del Pais Vasco-Euskal Herriko Unibertsitatea UPV/EHU 48080 Bilbao Spain Donostia International Physics Center (DIPC) 20018 Donostia Spain Centra de Fisica de Materiales CFM Centro Mixto CSIC-UPV/EHU 20018 Donostia Spain;

    Laboratory of High Pressure Physics and Material Science School of Physics and Physical Engineering Qufu Normal University Qufu Shandong Province 273165 China;

    Laboratory of High Pressure Physics and Material Science School of Physics and Physical Engineering Qufu Normal University Qufu Shandong Province 273165 China;

    Centre for Advanced Optoelectronic Functional Materials Research and Laboratory for UV Light-Emitting Materials and Technology of Ministry of Education Northeast Normal University Changchun 130024 China;

    Centre for Advanced Optoelectronic Functional Materials Research and Laboratory for UV Light-Emitting Materials and Technology of Ministry of Education Northeast Normal University Changchun 130024 China;

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