Self-consistent pressure-dependent on-site Coulomb correction for zero-temperature equations of state of $f$-electron metals

TL;DR

This paper introduces a self-consistent, pressure-dependent Coulomb correction method for accurately predicting the zero-temperature equations of state and phase stability of $f$-electron metals under high pressure.

Contribution

It presents a novel, self-consistent Coulomb correction scheme based on doubly screened Coulomb interactions for improved simulations of $f$-electron materials.

Findings

Better agreement with experimental data than traditional DFT methods.

Accurate prediction of pressure-induced phase transitions.

Effective modeling of compressive properties of $f$-electron metals.

Abstract

The $f$-electron materials have many unique properties under pressure, thus of great interest in high-pressure physics and related industrial fields. However, the $f$-electrons pose a substantial challenge to simulations since the electron correlation effects. In this work, we present a first-principles calculation scheme for the equations of state (EoS) of $f$-electron materials. The self-consistent pressure-dependent on-site Coulomb correction is performed based on our recently developed doubly screened Coulomb correction approach. We investigate the zero-temperature EoS over a wide range of pressures and the phase stabilities of four prototypical lanthanide and actinide metals, Pr, Eu, Th and U. The simulated compressive properties are in better agreement with the experimental data than those obtained by conventional density functional theory (DFT) and fixed-parameter DFT+$U$ approaches. The pressure-induced phase transitions can also be well described.