First-principles studies of electrical resistivity of iron under pressure
1Geophysical Laboratory, Carnegie Institution of Washington, 5251 Broad Branch Road, NW, Washington, DC 20015, USA.
Abstract:
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.
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