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Title: Unified band-theoretic description of structural, electronic, and magnetic properties of vanadium dioxide phases

Abstract

The debate concerning whether the insulating phases of vanadium dioxide (VO2) can be described by band theory or whether it requires a theory of strong electron correlations remains unresolved even after decades of research. Energy-band calculations using hybrid exchange functionals or including self-energy corrections account for the insulating or metallic nature of different phases but have not yet successfully accounted for the observed magnetic orderings. Strongly correlated theories have had limited quantitative success. Here we illustrate that by using hard pseudopotentials and an optimized hybrid exchange functional, the energy gaps and magnetic orderings of both monoclinic VO2 phases and the metallic nature of the high-temperature rutile phase are consistent with available experimental data, obviating an explicit role for strong correlations. We also identify a potential candidate for the newly found metallic monoclinic phase.

Authors:
 [1];  [2];  [3];  [3];  [3]
  1. Jiangsu Univ. of Science and Technology (China); Vanderbilt Univ., Nashville, TN (United States)
  2. Vanderbilt Univ., Nashville, TN (United States); Univ. of Memphis, TN (United States)
  3. Vanderbilt Univ., Nashville, TN (United States)
Publication Date:
Research Org.:
Vanderbilt Univ., Nashville, TN (United States)
Sponsoring Org.:
USDOE Office of Science (SC); National Science Foundation (NSF)
OSTI Identifier:
1597817
Alternate Identifier(s):
OSTI ID: 1345851
Grant/Contract Number:  
FG02-09ER46554; TG-DMR130121; TG-DMR150028; TG-DMR150063; DMR-1207241; EECS-1509740
Resource Type:
Accepted Manuscript
Journal Name:
Physical Review B
Additional Journal Information:
Journal Volume: 95; Journal Issue: 12; Journal ID: ISSN 2469-9950
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY

Citation Formats

Xu, Sheng, Shen, Xiao, Hallman, Kent A., Haglund, Richard F., and Pantelides, Sokrates T. Unified band-theoretic description of structural, electronic, and magnetic properties of vanadium dioxide phases. United States: N. p., 2017. Web. doi:10.1103/PhysRevB.95.125105.
Xu, Sheng, Shen, Xiao, Hallman, Kent A., Haglund, Richard F., & Pantelides, Sokrates T. Unified band-theoretic description of structural, electronic, and magnetic properties of vanadium dioxide phases. United States. https://doi.org/10.1103/PhysRevB.95.125105
Xu, Sheng, Shen, Xiao, Hallman, Kent A., Haglund, Richard F., and Pantelides, Sokrates T. Mon . "Unified band-theoretic description of structural, electronic, and magnetic properties of vanadium dioxide phases". United States. https://doi.org/10.1103/PhysRevB.95.125105. https://www.osti.gov/servlets/purl/1597817.
@article{osti_1597817,
title = {Unified band-theoretic description of structural, electronic, and magnetic properties of vanadium dioxide phases},
author = {Xu, Sheng and Shen, Xiao and Hallman, Kent A. and Haglund, Richard F. and Pantelides, Sokrates T.},
abstractNote = {The debate concerning whether the insulating phases of vanadium dioxide (VO2) can be described by band theory or whether it requires a theory of strong electron correlations remains unresolved even after decades of research. Energy-band calculations using hybrid exchange functionals or including self-energy corrections account for the insulating or metallic nature of different phases but have not yet successfully accounted for the observed magnetic orderings. Strongly correlated theories have had limited quantitative success. Here we illustrate that by using hard pseudopotentials and an optimized hybrid exchange functional, the energy gaps and magnetic orderings of both monoclinic VO2 phases and the metallic nature of the high-temperature rutile phase are consistent with available experimental data, obviating an explicit role for strong correlations. We also identify a potential candidate for the newly found metallic monoclinic phase.},
doi = {10.1103/PhysRevB.95.125105},
journal = {Physical Review B},
number = 12,
volume = 95,
place = {United States},
year = {2017},
month = {3}
}

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Cited by: 2 works
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