High-pressure structural and electronic behaviors of superhard BC5: Density functional calculations

The structural and electronic properties of the recently synthesized superhard BC5 are studied by using density functional theory within the generalized gradient approximation (GGA). P3m1-II structure is confirmed as the most stable state of BC5 by comparing three potential structures. The high-pressure effect on superhard BC5 is also successfully calculated. The obtained pressure dependence of structural property shows that the compressibility along three cell vectors is very close to each other. Based on the density of states (DOS), we find high pressure hardly change the DOS at Fermi level (EF) which is related closely to the transition temperature Tc. The result is useful to further study the superconductivity of BC5.