Combined local-density and dynamical mean field theory calculations for the compressed lanthanides Ce, Pr, and Nd

TL;DR

This study employs combined LDA+DMFT calculations to investigate the electronic properties and total energy of compressed lanthanides Ce, Pr, and Nd, revealing insights into their behavior under high pressure.

Contribution

It introduces a comprehensive LDA+DMFT approach to analyze the volume-dependent properties of compressed lanthanides Ce, Pr, and Nd.

Findings

4f moments vary with volume and atomic number

Spectral properties change under compression

Total energy calculations inform phase stability

Abstract

This paper reports calculations for compressed Ce (4f^1), Pr (4f^2), and Nd (4f^3) using a combination of the local-density approximation (LDA) and dynamical mean field theory (DMFT), or LDA+DMFT. The 4f moment, spectra, and the total energy among other properties are examined as functions of volume and atomic number for an assumed face-centered cubic (fcc) structure.