First-principles studies of electrical resistivity of iron under pressure.

We investigate the temperature and pressure dependences of the electrical resistivity, thermal conductivity and thermal diffusivity for bcc and hcp Fe using the low-order variational approximation and theoretical transport spectral functions calculated from the first-principles linear response linear-muffin-tin-orbital method in the generalized gradient approximation. The calculated values for the electrical resistivity show a strong increase with temperature and decrease with pressure, and are in agreement with high-temperature shock data. We also discuss the behavior of the electrical resistivity for the bcc→hcp phase transition.