Evolution of electrical resistivity and electronic structure of transuranium metals under pressure: Numerical investigations

TL;DR

This study investigates how pressure-induced changes in electronic structure affect the electrical resistivity of transuranium metals like Np, Pu, Am, and Cm using advanced computational models, aligning well with experimental data.

Contribution

It combines LDA+U+SO calculations with CPA-based conductivity modeling to analyze resistivity evolution under pressure in actinide metals, providing new insights into their electronic behavior.

Findings

Good agreement with experimental resistivity data

Large resistivity explained by electronic structure evolution

Pressure significantly alters electronic states and resistivity

Abstract

The influence of electronic structure evolution upon pressure on the temperature dependencies of electrical resistivity of pure Np, Pu, Am, and Cm metals have been investigated within coherent potential approximation (CPA) for many-bands conductivity model. Electronic structure of pure actinide metals was calculated within the local density approximation with the Hubbard U and spin-orbit coupling corrections (LDA+U+SO) method in various phases at normal conditions and under pressure. They were compared with the corresponding cubic (bcc or fcc) phases. The densities of states of the latter were used as a starting point of model investigations of electrical resistivity. The obtained results were found in good agreement with available experimental data. The nature of large magnitude of resistivity of actinides was discussed in terms of the proposed conductivity model using the ab initio calculated parameters.