Export citation

Export citation

Choose format for download:

Download Citation
  • Letter

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

Jun Liu1, Yongxin Yao1,2, Jianhua Zhang2, Kai-Ming Ho1,2, and Cai-Zhuang Wang1,2,*

  • 1Ames Laboratory, U.S. Department of Energy, Iowa State University, Ames, Iowa 50011, USA
  • 2Department of Physics and Astromany, Iowa State University, Ames, Iowa 50011, USA

  • *wangcz@ameslab.gov

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 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 α-Ce phase, and a lurking phase is identified supposedly linked with the experimental γ-Ce phase. A criterion based on the local 4f electron charge fluctuation is introduced to confirm the distinct electronic correlation natures of both phases.

Physics Subject Headings (PhySH)

Authorization Required

We need you to provide your credentials before accessing this content.

Supplemental Material (Subscription Required)

References (Subscription Required)

Outline

Information

Sign In to Your Journals Account

Filter

Filter

Article Lookup

Enter a citation