Pressure-driven insulator-metal transition in cubic phase UO2

Huang, Li; Wang, Yilin; Werner, Philipp

doi:10.1209/0295-5075/119/57007

Title: Pressure-driven insulator-metal transition in cubic phase UO₂

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:

Huang, Li ^[1]; Wang, Yilin ^[2]; Werner, Philipp ^[3]

Science and Technology on Surface Physics and Chemistry Lab. Mianyang (China)
Brookhaven National Lab. (BNL), Upton, NY (United States)
Univ. of Fribourg (Switzerland)

Publication Date:: 2017-09-21

Research Org.:: Brookhaven National Lab. (BNL), Upton, NY (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

OSTI Identifier:: 1425058

Report Number(s):: BNL-200058-2018-JAAM
Journal ID: ISSN 0295-5075; TRN: US1802021

Grant/Contract Number:: SC0012704

Resource Type:: 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.

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                    Huang, Li, Wang, Yilin, & Werner, Philipp. Pressure-driven insulator-metal transition in cubic phase UO2.  United States.  https://doi.org/10.1209/0295-5075/119/57007

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                    Huang, Li, Wang, Yilin, and Werner, Philipp. Thu .  
"Pressure-driven insulator-metal transition in cubic phase UO2".  United States.  https://doi.org/10.1209/0295-5075/119/57007.  https://www.osti.gov/servlets/purl/1425058.

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@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},

  number       = 5,

  volume       = 119,

  place        = {United States},

  year         = {2017},

  month        = {9}

}

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Works referencing / citing this record:

Site and orbital selective correlations in $β$ -Pu
journal, March 2019

Brito, W. H.; Kotliar, G.
Physical Review B, Vol. 99, Issue 12
DOI: 10.1103/physrevb.99.125113

Site and orbital selective correlations in $β$-Pu
text, January 2018

Brito, W. H.; Kotliar, G.
arXiv
DOI: 10.48550/arxiv.1811.12550

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Title: Pressure-driven insulator-metal transition in cubic phase UO2

Abstract

Citation Formats

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Title: Pressure-driven insulator-metal transition in cubic phase UO₂

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