Ab initio Calculation of Cold Curves for FCC, BCC and HCP Nickel to Ultrahigh Pressures

The paper presents cold curves for a magnetic fcc and three nonmagnetic (fcc, bcc and hcp) structures of Ni up to ~ 800 Mbar, obtained from ab initio calculations done with the full-potential scalar-relativistic method of electronic structure calculation FPLMTO with gradient corrections to the exchange-correlation functional. Our calculations confirm the results that were earlier obtained and suggest that nickel dielectrizes at very high pressures. A gap in the energy spectrum of electrons is formed for all the above Ni structures that is also in agreement with the results presented earlier. Our research suggests that fcc Ni dielectrizes in the pressure interval 300-720 Mbar, and other Ni structures dielectrize in roughly the same interval.