- Letter
Role of Coulomb interaction in the phase formation of fcc Ce: Correlation matrix renormalization theory
Phys. Rev. B 104, L081113 – Published 30 August, 2021
DOI: https://doi.org/10.1103/PhysRevB.104.L081113
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 and 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 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 -Ce phase, and a lurking phase is identified supposedly linked with the experimental -Ce phase. A criterion based on the local electron charge fluctuation is introduced to confirm the distinct electronic correlation natures of both phases.