First-principles studies on electrical resistivity of iron under pressure

TL;DR

This study uses first-principles calculations to analyze how temperature and pressure affect the electrical resistivity of iron's bcc and hcp phases, aligning well with experimental data.

Contribution

It provides a detailed first-principles analysis of iron's electrical resistivity under varying conditions, including phase transition effects.

Findings

Resistivity increases with temperature

Resistivity decreases with pressure

Resistivity behavior across phase transition discussed

Abstract

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.