Ab initio study on fcc Pr with correlation matrix renormalization theory

Liu, Jun; Yao, Yongxin; Zhang, Jianhua; Antropov, Vladimir; Ho, Kai-Ming; Wang, Cai-Zhuang

doi:10.1103/physrevb.106.205124

Title: Ab initio study on fcc Pr with correlation matrix renormalization theory

Journal Article · Tue Nov 15 00:00:00 EST 2022 · Physical Review. B

DOI:https://doi.org/10.1103/physrevb.106.205124· OSTI ID:1924225

Liu, Jun ^[1]; Yao, Yongxin ^[2]; Zhang, Jianhua ^[3]; Antropov, Vladimir ^[2]; Ho, Kai-Ming ^[2]; Wang, Cai-Zhuang ^[2]

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)

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.

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Research Organization:: Ames Laboratory (AMES), Ames, IA (United States)

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

Grant/Contract Number:: AC02-07CH11358

OSTI ID:: 1924225

Report Number(s):: IS-J 10,953; TRN: US2312490

Journal Information:: Physical Review. B, Vol. 106, Issue 20; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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