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arXiv · 2410.09498

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

Bei-Lei Liu·Yue-Chao Wang·Xing-Yu Gao·Hai-Feng Liu·Hai-Feng Song
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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.

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Bei-Lei Liu, Yue-Chao Wang, Xing-Yu Gao, Hai-Feng Liu, Hai-Feng Song. 2024-10-12. Self-consistent pressure-dependent on-site Coulomb correction for zero-temperature equations of state of $f$-electron metals. https://arxiv.org/abs/2410.09498

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