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Title: Pressure-driven insulator-metal transition in cubic phase UO 2

Abstract

Understanding the electronic properties of actinide oxides under pressure poses a great challenge for experimental and theoretical studies. Here, we investigate the electronic structure of cubic phase uranium dioxide at different volumes using a combination of density functional theory and dynamical mean-field theory. The ab initio calculations predict an orbital-selective insulator-metal transition at a moderate pressure of ~45 GPa. At this pressure the uranium's 5f 5/2 state becomes metallic, while the 5f 7/2 state remains insulating up to about 60 GPa. In the metallic state, we observe a rapid decrease of the 5f occupation and total angular momentum with pressure. Simultaneously, the so-called "Zhang-Rice state", which is of predominantly 5f 5/2 character, quickly disappears after the transition into the metallic phase.

Authors:
 [1];  [2];  [3]
  1. Science and Technology on Surface Physics and Chemistry Lab. Mianyang (China)
  2. Brookhaven National Lab. (BNL), Upton, NY (United States)
  3. Univ. of Fribourg (Switzerland)
Publication Date:
Research Org.:
Brookhaven National Laboratory (BNL), Upton, NY (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1425058
Report Number(s):
BNL-200058-2018-JAAM
Journal ID: ISSN 0295-5075; TRN: US1802021
Grant/Contract Number:  
SC0012704
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Europhysics Letters
Additional Journal Information:
Journal Volume: 119; Journal Issue: 5; Journal ID: ISSN 0295-5075
Publisher:
IOP Publishing
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY

Citation Formats

Huang, Li, Wang, Yilin, and Werner, Philipp. Pressure-driven insulator-metal transition in cubic phase UO2. United States: N. p., 2017. Web. doi:10.1209/0295-5075/119/57007.
Huang, Li, Wang, Yilin, & Werner, Philipp. Pressure-driven insulator-metal transition in cubic phase UO2. United States. doi:10.1209/0295-5075/119/57007.
Huang, Li, Wang, Yilin, and Werner, Philipp. Thu . "Pressure-driven insulator-metal transition in cubic phase UO2". United States. doi:10.1209/0295-5075/119/57007. https://www.osti.gov/servlets/purl/1425058.
@article{osti_1425058,
title = {Pressure-driven insulator-metal transition in cubic phase UO2},
author = {Huang, Li and Wang, Yilin and Werner, Philipp},
abstractNote = {Understanding the electronic properties of actinide oxides under pressure poses a great challenge for experimental and theoretical studies. Here, we investigate the electronic structure of cubic phase uranium dioxide at different volumes using a combination of density functional theory and dynamical mean-field theory. The ab initio calculations predict an orbital-selective insulator-metal transition at a moderate pressure of ~45 GPa. At this pressure the uranium's 5f5/2 state becomes metallic, while the 5f7/2 state remains insulating up to about 60 GPa. In the metallic state, we observe a rapid decrease of the 5f occupation and total angular momentum with pressure. Simultaneously, the so-called "Zhang-Rice state", which is of predominantly 5f5/2 character, quickly disappears after the transition into the metallic phase.},
doi = {10.1209/0295-5075/119/57007},
journal = {Europhysics Letters},
issn = {0295-5075},
number = 5,
volume = 119,
place = {United States},
year = {2017},
month = {9}
}

Journal Article:
Free Publicly Available Full Text
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Cited by: 2 works
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