2025/10/20 by Brenden W. Hamilton, Alexander R. Muñoz, Hamilton, Brenden W. +5
Materials Science · Physics and Astronomy · #FOS: Physical sciences #Magnetic Properties of Alloys #Materials Science (cond-mat.mtrl-sci) #Nuclear Materials and Properties #Rare-earth and actinide compounds #Strongly Correlated Electrons (cond-mat.str-el)
paper · pdf · doi:10.48550/arxiv.2510.17755
openalex publication_date 2025/10/20 · openalex created_date 2025/10/22 · openalex updated_date 2026/07/28
The cerium iso-structural phase transition (gamma to alpha) is dominated by f-electron localization changes that results in a magnetic ordering change and a volume collapse. Generally, these physics are difficult to capture with ab initio and first principles methods. However, previous works have shown various methods to be successful in predicting at least some of the physics of the gamma to alpha phase transition. Therefore, here, we perform a broad survey of density functional based methods across three levels of theory and types of functions (GGA, MetaGGA, and Hybrid functionals) and compare the results, focusing on hydrostatic compression across the phase boundary at zero Kelvin. For the methods that best reproduce experimental results, we directly probe the predicted mechanisms and frame the results in the Mott/Kondo debate, assessing how the underlying methods and assumptions of different functionals can assess the physical drivers in the phase transition, providing insight into the governing dynamics of this unique phase transition.