Role of Coulomb interaction in the phase formation of fcc Ce: Correlation matrix renormalization theory

Abstract

The effect of electronic Coulomb interaction on the phase formation of fcc Ce lattice is investigated by full ab initio calculations without adjustable Coulomb U and J parameters using the Gutzwiller wavefunction-based correlation matrix renormalization theory (CMRT). Its total energy and pressure as a function of volume agree reasonably well with existing DFT + Gutzwiller calculations and experiments, indicating correct capture of electronic correlation and screening effects within the CMRT formalism. A stable phase is found in line with the experimental alpha-Ce phase, and a lurking phase is identified supposedly linked with the experimental gamma-Ce phase. A criterion based on the local 4f electron charge fluctuation is introduced to confirm the distinct electronic correlation natures of both phases.