Effective Coulomb interactions in solids under pressure

TL;DR

This paper investigates how Coulomb interactions in solids, specifically in fcc hydrogen, change under pressure using first-principles methods, revealing that both bare and screened interactions exhibit complex, non-monotonous behavior.

Contribution

It introduces a first-principles approach combining Wannier functions and the constrained random phase approximation to study pressure dependence of Coulomb interactions in solids.

Findings

Bare Coulomb interactions increase under pressure.

Screening effects cause non-monotonous Hubbard interactions.

Maximal Wannier localization correlates with maximizing Coulomb matrix elements.

Abstract

Correlated materials are extremely sensitive to external stimuli, such as temperature or pressure. Describing the electronic properties of such systems often requires applying many-body techniques to effective low energy problems in the spirit of the Hubbard model, or extensions thereof. While the effect of pressure on structures and bands has been investigated extensively within density-functional based methods, the pressure dependence of electron-electron interactions has so far received little attention. As a step toward ab initio pressure studies for realistic systems within a setup of maximally localized Wannier functions and the constrained random phase approximation, we examine in this paper the paradigmatic pressure dependence of Coulomb interactions. While compression commonly causes the "extension" of Wannier functions, and thus transfer elements, to grow, we find the -- seemingly counter-intuitive -- tendency that the bare Coulomb interaction increases under compression as well. We reconcile these behaviors by appealing to a semi-analytical tight-binding model. We moreover argue that, for this model, the requirement of maximal Wannier localization is equivalent to maximizing the Coulomb interaction matrix elements. We then apply the above first principles techniques to fcc hydrogen under pressure. While we find our comprehension of the bare Coulomb interaction confirmed, the induced changes in screening strengths lead to an effective one band model with a Hubbard interaction that is non-monotonous under pressure.