Ab initio study on fcc Pr with correlation matrix renormalization theory
Date
2022-11-15
Authors
Liu, Jun
Yao, Yongxin
Zhang, Jianhua
Antropov, Vladimir
Ho, Kai-Ming
Wang, Cai-Zhuang
Major Professor
Advisor
Committee Member
Journal Title
Journal ISSN
Volume Title
Publisher
Iowa State University Digital Repository, Ames IA (United States)
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.
Series Number
Journal Issue
Is Version Of
Versions
Series
IS-J 10953
Academic or Administrative Unit
Type
article
Comments
This article is published as Liu, Jun, Yongxin Yao, Jianhua Zhang, Vladimir Antropov, Kai-Ming Ho, and Cai-Zhuang Wang. "Ab initio study on fcc Pr with correlation matrix renormalization theory." Physical Review B 106, no. 20 (2022): 205124.
DOI: 10.1103/PhysRevB.106.205124.
Copyright 2022 American Physical Society.
DOE Contract Number(s): AC02-07CH11358