EQUATION OF STATE AND ELECTRONIC TRANSFER FOR AL, CU, PB AND TA UNDER ULTRAHIGH PRESSURES

Abstract The electronic structures of Al, Cu, Pb and Ta have been studied using augmented spherical band wave calculations. The pressure-compression relations from first principles calculations ( T = 0 K) are in good agreement with experiment. The pressure-induced transfer of electrons between s, p and d orbitals is discussed for compression in the range of V 0 / V = 1.0 to 5.0. In Ta the transfer is enhanced because the s and p bands shift with respect to the band. The other three metals show only small transfers because of only small hybridization changes for states near the Fermi surface.