High-pressure thermodynamic, electronic and magnetic properties of Ni

The thermodynamic, electronic and magnetic properties of Ni at high pressures have been calculated using the ab initio pseudopotential plane-wave method and the density-functional theory. The P - V - T equation of state is obtained from the Helmholtz free energy of the crystal in the quasiharmonic approximation. The pressure dependence of the thermal expansion coefficient, bulk modulus, electronic band structure, phonon spectrum and the magnetic moment are presented. The calculated results are in good agreement with the available experiment measurements.