Abstract
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 I41/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 α2F 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 Tc of 4.2 K at 150 GPa.
Highlights
The group-V element is one of central interest in a discipline in high-pressure physics and continues to attract a lot of attention as it has an incommensurate host-guest (HG) structure
We show that the simulated crystal structure of the bct structure is obtained as implemented in VESTA12 (Fig. 1)
Our calculation proposes that transition sequence should be from the sc structure transforms into the HG structure at pressure 41 GPa and into the bct structure at 81 GPa
Summary
The group-V element is one of central interest in a discipline in high-pressure physics and continues to attract a lot of attention as it has an incommensurate host-guest (HG) structure. The existence of a HG structure in the group-V elements is observed in As-III, Sb-IV, and Bi-III1. They are a common high-pressure structure among the elemental metals. Arsenic (As) maintains the bcc crystal structure up to at least 122 GPa2, the structural phase transition under high pressure is influenced by s-d hybridization from lower pressure to higher pressure phases[3]. A striking example of the group-II elements, Ca has been reported highest Tc among elemental metals, with a Tc of 29 K at 216 GPa5. The group-III elements, the Tc of Y has reached of 20 K at 115 GPa.[8,9] and Sc has observed to possess a Tc of 19.8 K at 107 GPa9. There have been opened questions for As under
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