Intermediate-pressure phases of cerium studied by an LDA + Gutzwiller method

Abstract

The thermodynamic stable phase of cerium metal in the intermediate pressure regime (5.0--13.0 GPa) is studied in detail by the newly developed local-density approximation (LDA)+ Gutzwiller method, which can include the strong correlation effect among the 4\textit{f} electrons in cerium metal properly. Our numerical results show that the $\alpha "$ phase, which has the distorted body-centered-tetragonal structure, is the thermodynamic stable phase in the intermediate pressure regime and all the other phases including the ${\alpha }^{\prime }$ phase ($\alpha$-U structure), $\alpha$ phase (fcc structure), and bct phases are either metastable or unstable. Our results are quite consistent with the most recent experimental data.

17 pages, 7 figures

References in corpus (3)

• LDA+Gutzwiller Method for Correlated Electron Systems: Formalism and Its Applications
• LDA+Gutzwiller Method for Correlated Electron Systems
• Phase Diagram of Na${}_x$CoO${}_2$ Studied by Gutzwiller Density Functional Theory

Cited by in corpus (11)

• Orbital Dependent Electronic Masses in Ce Heavy Fermion Materials studied via Gutzwiller Density Functional Theory
• Gutzwiller Density Functional Theory: a formal derivation and application to ferromagnetic nickel
• The electronic structure of NaIrO${}_3$, Mott insulator or band insulator?
• Thermodynamics of the $\alpha$-$\gamma$ transition in cerium studied by an LDA + Gutzwiller method
• Nonmagnetic and ferromagnetic fcc cerium studied with one-electron methods
• Quantum fluctuations beyond the Gutzwiller approximation
• Implementation of LDA+DMFT with pseudo-potential-plane-wave method
• Gutzwiller variational wave function for multi-orbital Hubbard models in finite dimensions
• Quasi-particle bands and structural phase transition of iron from Gutzwiller Density-Functional Theory
• Electronic correlations of element cerium under high pressure
• Phase transitions of correlated systems from graph neural networks with quantum embedding techniques