First-principles studies on electrical resistivity of iron under pressure

Details First-principles studies on electrical resistivity of iron under pressure First-principles studies on electrical resistivity of iron under pressure

2010-07-20

arxiv.org/abs/1007.3423v1

Physics

Condensed Matter

Materials Science

Scientific paper

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

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