High-pressure thermodynamic, electronic and magnetic properties of Ni

The thermodynamic, electronic and magnetic properties of Ni at high pressur es have been calculated using the ab initio pseudopotential plane-wave meth od and the density-functional theory. The P-V-T equation of state is obtain ed from the Helmholtz free energy of the crystal in the quasiharmonic appro ximation. The pressure dependence of the thermal expansion coefficient, bul k modulus, electronic band structure, phonon spectrum and the magnetic mome nt are presented. The calculated results are in good agreement with the ava ilable experiment measurements.