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:
-
- Ames Lab., and Iowa State Univ., Ames, IA (United States)
- Iowa State Univ., Ames, IA (United States)
- Publication Date:
- 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.
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
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.
@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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