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

Liu, Jun; Yao, Yongxin; Zhang, Jianhua; Ho, Kai-Ming; Wang, Cai-Zhuang

doi:10.1103/physrevb.104.l081113

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

Journal Article · Mon Aug 30 00:00:00 EDT 2021 · Physical Review B

DOI:https://doi.org/10.1103/physrevb.104.l081113· OSTI ID:1819754

Liu, Jun ^[1];

^[1]; Zhang, Jianhua ^[2]; Ho, Kai-Ming ^[1]; Wang, Cai-Zhuang ^[1]

Ames Lab., and Iowa State Univ., Ames, IA (United States)
Iowa State Univ., Ames, IA (United States)

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. Here, 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.

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Research Organization:: Ames Lab., Ames, IA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division

Grant/Contract Number:: AC02-07CH11358

OSTI ID:: 1819754

Report Number(s):: IS-J-10,583; TRN: US2214183

Journal Information:: Physical Review B, Vol. 104, Issue 8; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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