Role of Coulomb interaction in the phase formation of fcc Ce: Correlation matrix renormalization theory
Date
2021-08-30
Authors
Liu, Jun
Yao, Yongxin
Jianhua Zhang
Ho, Kai-Ming
Wang, Cai-Zhuang
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Publisher
Iowa State University Digital Repository, Ames IA (United States)
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 alpha-Ce phase, and a lurking phase is identified supposedly linked with the experimental gamma-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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IS-J 10583
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article
Comments
This is a manuscript of an article published as Liu, Jun, Yongxin Yao, Jianhua Zhang, Kai-Ming Ho, and Cai-Zhuang Wang. "Role of Coulomb interaction in the phase formation of fcc Ce: Correlation matrix renormalization theory." Physical Review B 104, no. 8 (2021): L081113.
DOI: 10.1103/PhysRevB.104.L081113.
Copyright 2021 American Physical Society.
DOE Contract Number(s): AC02-07CH11358.
Posted with permission.