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Title: Dynamic electronic correlation effects in NbO 2 as compared to VO 2

Abstract

In this study we present a comparative investigation of the electronic structures of NbO2 and VO2 obtained within a combination of density functional theory and cluster-dynamical mean-field theory calculations. We investigate the role of dynamic electronic correlations on the electronic structure of the metallic and insulating phases of NbO2 and VO2, with a focus on the mechanism responsible for the gap opening in the insulating phases. For the rutile metallic phases of both oxides, we obtain that electronic correlations lead to a strong renormalization of the t2g subbands, as well as the emergence of incoherent Hubbard subbands, signaling that electronic correlations are also important in the metallic phase of NbO2. Interestingly, we find that nonlocal dynamic correlations do play a role in the gap formation of the [body-centered-tetragonal (bct)] insulating phase of NbO2, by a similar physical mechanism as that recently proposed by us in the case of the monoclinic (M1) dimerized phase of VO2. Finally, although the effect of nonlocal dynamic correlations in the gap opening of bct phase is less important than in the (M1 and M2) monoclinic phases of VO2, their presence indicates that the former is not a purely Peierls-type insulator, as it was recently proposed.

Authors:
 [1];  [2];  [3];  [1]
  1. Brookhaven National Lab. (BNL), Upton, NY (United States). Condensed Matter Physics and Materials Science Dept.; Rutgers Univ., Piscataway, NJ (United States). Dept. of Physics and Astronomy
  2. Federal Univ. of Minas Gerais, Belo Horizonte (Brazil). Dept. of Physics
  3. Rutgers Univ., Piscataway, NJ (United States). Dept. of Physics and Astronomy
Publication Date:
Research Org.:
Brookhaven National Lab. (BNL), Upton, NY (United States)
Sponsoring Org.:
USDOE; National Science Foundation (NSF); National Council for Scientific and Technological Development (CNPq) (Brazil); Coordination of Improvement of Higher Education Personnel (CAPES) (Brazil); Minas Gerais State Agency for Research and Development (FAPEMIG) (Brazil)
OSTI Identifier:
1425077
Report Number(s):
BNL-203224-2018-JAAM
Journal ID: ISSN 2469-9950; TRN: US1802034
Grant/Contract Number:  
SC0012704; DMR-1405303; DMR-1308141
Resource Type:
Accepted Manuscript
Journal Name:
Physical Review B
Additional Journal Information:
Journal Volume: 96; Journal Issue: 19; 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

Citation Formats

Brito, W. H., Aguiar, M. C. O., Haule, K., and Kotliar, G. Dynamic electronic correlation effects in NbO2 as compared to VO2. United States: N. p., 2017. Web. doi:10.1103/PhysRevB.96.195102.
Brito, W. H., Aguiar, M. C. O., Haule, K., & Kotliar, G. Dynamic electronic correlation effects in NbO2 as compared to VO2. United States. doi:10.1103/PhysRevB.96.195102.
Brito, W. H., Aguiar, M. C. O., Haule, K., and Kotliar, G. Wed . "Dynamic electronic correlation effects in NbO2 as compared to VO2". United States. doi:10.1103/PhysRevB.96.195102. https://www.osti.gov/servlets/purl/1425077.
@article{osti_1425077,
title = {Dynamic electronic correlation effects in NbO2 as compared to VO2},
author = {Brito, W. H. and Aguiar, M. C. O. and Haule, K. and Kotliar, G.},
abstractNote = {In this study we present a comparative investigation of the electronic structures of NbO2 and VO2 obtained within a combination of density functional theory and cluster-dynamical mean-field theory calculations. We investigate the role of dynamic electronic correlations on the electronic structure of the metallic and insulating phases of NbO2 and VO2, with a focus on the mechanism responsible for the gap opening in the insulating phases. For the rutile metallic phases of both oxides, we obtain that electronic correlations lead to a strong renormalization of the t2g subbands, as well as the emergence of incoherent Hubbard subbands, signaling that electronic correlations are also important in the metallic phase of NbO2. Interestingly, we find that nonlocal dynamic correlations do play a role in the gap formation of the [body-centered-tetragonal (bct)] insulating phase of NbO2, by a similar physical mechanism as that recently proposed by us in the case of the monoclinic (M1) dimerized phase of VO2. Finally, although the effect of nonlocal dynamic correlations in the gap opening of bct phase is less important than in the (M1 and M2) monoclinic phases of VO2, their presence indicates that the former is not a purely Peierls-type insulator, as it was recently proposed.},
doi = {10.1103/PhysRevB.96.195102},
journal = {Physical Review B},
number = 19,
volume = 96,
place = {United States},
year = {2017},
month = {11}
}

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    Works referencing / citing this record:

    Evidence of a second-order Peierls-driven metal-insulator transition in crystalline NbO 2
    journal, July 2019


    Evidence of a second-order Peierls-driven metal-insulator transition in crystalline NbO 2
    journal, July 2019