Ab initio study on fcc Pr with correlation matrix renormalization theory
Abstract
Here, we studied fcc praseodymium (Pr) with the ab initio correlation matrix renormalization theory (CMRT) explicitly calculating the Coulomb interactions among basis orbitals and without using any adjustable parameters to work for strongly correlated electron systems. We calculated its total energy in a paramagnetic ground state and studied the role of the correlated 4f electrons in the system. Good agreement was obtained between CMRT and experiments in the pressure volume dependence of the fcc phase. We also compared the CMRT results against other theoretical methods including local density approximation + dynamical mean-field theory and showed consistent results among them. Moreover, we found the normalized local charge fluctuation of the 4f electrons as the function of volume exhibits a clear slope change at the volume collapse region, indicating a switch in their correlation nature there.
- Authors:
-
- Ames Lab., Ames, IA (United States)
- Ames Lab., and Iowa State Univ., Ames, IA (United States)
- Iowa State Univ., Ames, IA (United States); Hainan University (China)
- Publication Date:
- Research Org.:
- Ames Laboratory (AMES), Ames, IA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division
- OSTI Identifier:
- 1924225
- Report Number(s):
- IS-J 10,953
Journal ID: ISSN 2469-9950; TRN: US2312490
- Grant/Contract Number:
- AC02-07CH11358
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Review. B
- Additional Journal Information:
- Journal Volume: 106; Journal Issue: 20; 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; quantum many-body systems; rare-earth materials
Citation Formats
Liu, Jun, Yao, Yongxin, Zhang, Jianhua, Antropov, Vladimir, Ho, Kai-Ming, and Wang, Cai-Zhuang. Ab initio study on fcc Pr with correlation matrix renormalization theory. United States: N. p., 2022.
Web. doi:10.1103/physrevb.106.205124.
Liu, Jun, Yao, Yongxin, Zhang, Jianhua, Antropov, Vladimir, Ho, Kai-Ming, & Wang, Cai-Zhuang. Ab initio study on fcc Pr with correlation matrix renormalization theory. United States. https://doi.org/10.1103/physrevb.106.205124
Liu, Jun, Yao, Yongxin, Zhang, Jianhua, Antropov, Vladimir, Ho, Kai-Ming, and Wang, Cai-Zhuang. Tue .
"Ab initio study on fcc Pr with correlation matrix renormalization theory". United States. https://doi.org/10.1103/physrevb.106.205124. https://www.osti.gov/servlets/purl/1924225.
@article{osti_1924225,
title = {Ab initio study on fcc Pr with correlation matrix renormalization theory},
author = {Liu, Jun and Yao, Yongxin and Zhang, Jianhua and Antropov, Vladimir and Ho, Kai-Ming and Wang, Cai-Zhuang},
abstractNote = {Here, we studied fcc praseodymium (Pr) with the ab initio correlation matrix renormalization theory (CMRT) explicitly calculating the Coulomb interactions among basis orbitals and without using any adjustable parameters to work for strongly correlated electron systems. We calculated its total energy in a paramagnetic ground state and studied the role of the correlated 4f electrons in the system. Good agreement was obtained between CMRT and experiments in the pressure volume dependence of the fcc phase. We also compared the CMRT results against other theoretical methods including local density approximation + dynamical mean-field theory and showed consistent results among them. Moreover, we found the normalized local charge fluctuation of the 4f electrons as the function of volume exhibits a clear slope change at the volume collapse region, indicating a switch in their correlation nature there.},
doi = {10.1103/physrevb.106.205124},
journal = {Physical Review. B},
number = 20,
volume = 106,
place = {United States},
year = {Tue Nov 15 00:00:00 EST 2022},
month = {Tue Nov 15 00:00:00 EST 2022}
}
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