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  • 1. Tsuppayakorn-aek, Prutthipong
    et al.
    Luo, Wei
    Ahuja, Rajeev
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics. Uppsala Univ, Dept Phys, Condensed Matter Theory Grp, Box 530, S-75121 Uppsala, Sweden.
    Bovornratanaraks, Thiti
    The High-Pressure Superconducting Phase of Arsenic2018In: Scientific Reports, ISSN 2045-2322, E-ISSN 2045-2322, Vol. 8, article id 3026Article in journal (Refereed)
    Abstract [en]

    Ab initio random structure searching (AIRSS) technique is predicted a stable structure of arsenic (As). We find that the body-centered tetragonal (bct) structure with spacegroup I4(1)/acd to be the stable structure at high pressure. Our calculation suggests transition sequence from the simple cubic (sc) structure transforms into the host-guest (HG) structure at 41 GPa and then into the bct structure at 81 GPa. The bct structure has been calculated using ab initio lattice dynamics with finite displacement method confirm the stability at high pressure. The spectral function alpha F-2 of the bct structure is higher than those of the body-centered cubic (bcc) structure. It is worth noting that both bct and bcc structures share the remarkable similarity of structural and property. Here we have reported the prediction of temperature superconductivity of the bct structure, with a T-c of 4.2 K at 150 GPa.

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