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

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. 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.

Authors:

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)

Publication Date:: Mon Aug 30 00:00:00 EDT 2021

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

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

OSTI Identifier:: 1819754

Report Number(s):: IS-J-10,583
Journal ID: ISSN 2469-9950; TRN: US2214183

Grant/Contract Number:: AC02-07CH11358

Resource Type:: Accepted Manuscript

Journal Name:: Physical Review B

Additional Journal Information:: Journal Volume: 104; Journal Issue: 8; Journal ID: ISSN 2469-9950

Publisher:: American Physical Society (APS)

Country of Publication:: United States

Language:: English

Subject:: 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; First-principles calculations; Lanthanides; Strongly correlated systems

Citation Formats


                    Liu, Jun, Yao, Yongxin, Zhang, Jianhua, Ho, Kai-Ming, and Wang, Cai-Zhuang. Role of Coulomb interaction in the phase formation of fcc Ce: Correlation matrix renormalization theory.  United States: N. p., 2021. 
Web.  doi:10.1103/physrevb.104.l081113.

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                    Liu, Jun, Yao, Yongxin, Zhang, Jianhua, Ho, Kai-Ming, & Wang, Cai-Zhuang. Role of Coulomb interaction in the phase formation of fcc Ce: Correlation matrix renormalization theory.  United States.  https://doi.org/10.1103/physrevb.104.l081113

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                    Liu, Jun, Yao, Yongxin, Zhang, Jianhua, Ho, Kai-Ming, and Wang, Cai-Zhuang. Mon .  
"Role of Coulomb interaction in the phase formation of fcc Ce: Correlation matrix renormalization theory".  United States.  https://doi.org/10.1103/physrevb.104.l081113.  https://www.osti.gov/servlets/purl/1819754.

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@article{osti_1819754,

  title        = {Role of Coulomb interaction in the phase formation of fcc Ce: Correlation matrix renormalization theory},

  author       = {Liu, Jun and Yao, Yongxin and Zhang, Jianhua and Ho, Kai-Ming and Wang, Cai-Zhuang},

  abstractNote = {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.},

  doi          = {10.1103/physrevb.104.l081113},

  journal      = {Physical Review B},

  number       = 8,

  volume       = 104,

  place        = {United States},

  year         = {Mon Aug 30 00:00:00 EDT 2021},

  month        = {Mon Aug 30 00:00:00 EDT 2021}

}

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

Abstract

Citation Formats

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The crystal structure and the equation of state of cerium metal in the pressure range 0–46 Gpa journal, December 1985

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Atomic Radii and Interatomic Distances in Metals journal, March 1947

Infrared and Optical Spectroscopy of α - and γ -Phase Cerium journal, April 2001

Density-functional theory and strong interactions: Orbital ordering in Mott-Hubbard insulators journal, August 1995

Low-Energy Excitations in α - and γ -Ce Observed by Photoemission journal, September 1985

The Compressibility of Media under Extreme Pressures journal, September 1944

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Dynamical mean-field theory of strongly correlated fermion systems and the limit of infinite dimensions journal, January 1996

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The α − γ Transition of Cerium Is Entropy Driven journal, February 2006

Phonons of the anomalous element cerium journal, May 2011

Electronic structure of γ - and α -Ce journal, December 1983

High-resolution photoemission study of γ - and α -cerium journal, March 1984

Evidence for localized 4 f states in α-Ce journal, November 1993

Unifying the derivations for the Akaike and corrected Akaike information criteria journal, April 1997

No role for phonon entropy in the fcc → fcc volume collapse transition in Ce 0.9 Th 0.1 at ambient pressure journal, January 2003

Kondo Volume Collapse and the γ → α Transition in Cerium journal, October 1982

Correlation matrix renormalization theory for correlated-electron materials with application to the crystalline phases of atomic hydrogen journal, February 2018

Calculated Phase Diagram for the $γ ⇌ α$ Transition in Ce
journal, March 1995

Correlation matrix renormalization theory in multi-band lattice systems
journal, December 2020

The crystal structure and the equation of state of cerium metal in the pressure range 0–46 Gpa
journal, December 1985

Density-Functional Theory for $f$ -Electron Systems: The $α − γ$ Phase Transition in Cerium
journal, October 2012

α-γ transition in Ce: A detailed analysis of electron spectroscopy
journal, April 1992

Probing the $γ − α$ Transition in Bulk Ce under Pressure: A Direct Investigation by Resonant Inelastic X-Ray Scattering
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The puzzle of the $ \gamma\to\alpha$ and other phase transitions in cerium
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Thermodynamics of the Ce $γ – α$ transition: Density-functional study
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Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
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From ultrasoft pseudopotentials to the projector augmented-wave method
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Density-functional theory and strong interactions: Orbital ordering in Mott-Hubbard insulators
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Low-Energy Excitations in $α$ - and $γ$ -Ce Observed by Photoemission
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The Compressibility of Media under Extreme Pressures
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The crystal structures of cerium metal at high pressure
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