2014/05/27 by Nicola Lanatà, Yongxin Yao, Lanatà, Nicola +9
Chemistry · Earth and Planetary Sciences · Physics and Astronomy · #Advanced Chemical Physics Studies #Chemical Thermodynamics and Molecular Structure #FOS: Physical sciences #High-pressure geophysics and materials #Strongly Correlated Electrons (cond-mat.str-el) #cond-mat.str-el
paper · pdf · doi:10.48550/arxiv.1405.6934
This paper has been merged with arXiv:1407.4862 and published in Phys. Rev. X 5, 011008 (2015)
openalex publication_date 2014/05/27 · arxiv created 2015/05/08 · arxiv updated 2015/05/11 · openalex created_date 2024/04/11 · openalex updated_date 2026/07/28
We develop a new implementation of the Gutzwiller approximation (GA) and interface it with the local density approximation (LDA). This formulation enables us to study complex 4f and 5f systems. We perform calculations of praseodymium and α-plutonium under pressure, which compare very well with the experiments. Our study of praseodymium indicates that both structure change and f-delocalization are important to obtain the correct phase diagram and, in particular, the pressure-induced volume-collapse transition. Our calculations of α-plutonium indicate that, even though the f electrons are delocalized in this phase, the electron-correlations affect substantially its electronic structure and thermodynamical properties.