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arXiv · 1309.4110

GW quasiparticle calculations with spin-orbit coupling for the light actinides

Towfiq Ahmed·R. C. Albers·A. V. Balatsky·C. Friedrich·Jian-Xin Zhu
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Abstract

We report on the importance of GW self-energy corrections for the electronic structure of light actinides in the weak-to-intermediate coupling regime. Our study is based on calculations of the band structure and total density of states of Np, U, and Pu using a one-shot GW approximation that includes spin-orbit coupling within a full potential LAPW framework. We also present RPA screened effective Coulomb interactions for the f-electron orbitals for different lattice constants, and show that there is an increased contribution from electron-electron correlation in these systems for expanded lattices. We find a significant amount of electronic correlation in these highly localized electronic systems.

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Towfiq Ahmed, R. C. Albers, A. V. Balatsky, C. Friedrich, Jian-Xin Zhu. 2013-09-16. GW quasiparticle calculations with spin-orbit coupling for the light actinides. https://doi.org/10.1103/physrevb.89.035104

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