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Title: Evidence of a second-order Peierls-driven metal-insulator transition in crystalline NbO 2

Abstract

The metal-insulator transition of NbO 2 is thought to be important for the functioning of recent niobium oxide-based memristor devices, and is often described as a Mott transition in these contexts. Yet, the actual transition mechanism remains unclear, as current devices actually employ electroformed NbO x that may be inherently different to crystalline NbO 2 . We report on our synchrotron x-ray spectroscopy and density-functional-theory study of crystalline, epitaxial NbO 2 thin films grown by pulsed laser deposition and molecular beam epitaxy across the metal-insulator transition at ~ 810°C . The observed spectral changes reveal a second-order Peierls transition driven by a weakening of Nb dimerization without significant electron correlations, further supported by our density-functional-theory modeling. Our findings suggest that employing crystalline NbO 2 as an active layer in memristor devices may facilitate analog control of the resistivity, whereby Joule-heating can modulate Nb-Nb dimer distance and consequently control the opening of a pseudogap.

Authors:
 [1];  [1];  [1];  [2];  [1];  [1];  [1];  [3];  [4];  [4];  [5];  [5];  [5];  [6];  [7];  [8];  [9];  [6];  [1];  [3] more »;  [1] « less
  1. State Univ. of New York, Binghamton, NY (United States)
  2. Imperial College, London (United Kingdom)
  3. Georgia Inst. of Technology, Atlanta, GA (United States)
  4. Leibniz Inst. for Crystal Growth (IKZ), Berlin (Germany)
  5. Univ. of Liverpool (United Kingdom)
  6. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
  7. Science and Technology Facilities Council (STFC), Harwell Campus, Oxford (United Kingdom). Diamond Light Source, Ltd.
  8. Argonne National Lab. (ANL), Lemont, IL (United States)
  9. Brookhaven National Lab. (BNL), Upton, NY (United States)
Publication Date:
Research Org.:
Brookhaven National Lab. (BNL), Upton, NY (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division; Engineering and Physical Sciences Research Council (EPSRC); US Air Force Office of Scientific Research (AFOSR); USDOE
OSTI Identifier:
1547289
Alternate Identifier(s):
OSTI ID: 1546445
Report Number(s):
BNL-211927-2019-JAAM
Journal ID: ISSN 2475-9953; PRMHAR
Grant/Contract Number:  
SC0012704; AC02-06CH11357; AC02-05CH11231
Resource Type:
Accepted Manuscript
Journal Name:
Physical Review Materials
Additional Journal Information:
Journal Volume: 3; Journal Issue: 7; Journal ID: ISSN 2475-9953
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY

Citation Formats

Wahila, Matthew J., Paez, Galo, Singh, Christopher N., Regoutz, Anna, Sallis, Shawn, Zuba, Mateusz J., Rana, Jatinkumar, Tellekamp, M. Brooks, Boschker, Jos E., Markurt, Toni, Swallow, Jack E. N., Jones, Leanne A. H., Veal, Tim D., Yang, Wanli, Lee, Tien-Lin, Rodolakis, Fanny, Sadowski, Jerzy T., Prendergast, David, Lee, Wei-Cheng, Doolittle, W. Alan, and Piper, Louis F. J. Evidence of a second-order Peierls-driven metal-insulator transition in crystalline NbO2. United States: N. p., 2019. Web. doi:10.1103/PhysRevMaterials.3.074602.
Wahila, Matthew J., Paez, Galo, Singh, Christopher N., Regoutz, Anna, Sallis, Shawn, Zuba, Mateusz J., Rana, Jatinkumar, Tellekamp, M. Brooks, Boschker, Jos E., Markurt, Toni, Swallow, Jack E. N., Jones, Leanne A. H., Veal, Tim D., Yang, Wanli, Lee, Tien-Lin, Rodolakis, Fanny, Sadowski, Jerzy T., Prendergast, David, Lee, Wei-Cheng, Doolittle, W. Alan, & Piper, Louis F. J. Evidence of a second-order Peierls-driven metal-insulator transition in crystalline NbO2. United States. doi:10.1103/PhysRevMaterials.3.074602.
Wahila, Matthew J., Paez, Galo, Singh, Christopher N., Regoutz, Anna, Sallis, Shawn, Zuba, Mateusz J., Rana, Jatinkumar, Tellekamp, M. Brooks, Boschker, Jos E., Markurt, Toni, Swallow, Jack E. N., Jones, Leanne A. H., Veal, Tim D., Yang, Wanli, Lee, Tien-Lin, Rodolakis, Fanny, Sadowski, Jerzy T., Prendergast, David, Lee, Wei-Cheng, Doolittle, W. Alan, and Piper, Louis F. J. Tue . "Evidence of a second-order Peierls-driven metal-insulator transition in crystalline NbO2". United States. doi:10.1103/PhysRevMaterials.3.074602.
@article{osti_1547289,
title = {Evidence of a second-order Peierls-driven metal-insulator transition in crystalline NbO2},
author = {Wahila, Matthew J. and Paez, Galo and Singh, Christopher N. and Regoutz, Anna and Sallis, Shawn and Zuba, Mateusz J. and Rana, Jatinkumar and Tellekamp, M. Brooks and Boschker, Jos E. and Markurt, Toni and Swallow, Jack E. N. and Jones, Leanne A. H. and Veal, Tim D. and Yang, Wanli and Lee, Tien-Lin and Rodolakis, Fanny and Sadowski, Jerzy T. and Prendergast, David and Lee, Wei-Cheng and Doolittle, W. Alan and Piper, Louis F. J.},
abstractNote = {The metal-insulator transition of NbO2 is thought to be important for the functioning of recent niobium oxide-based memristor devices, and is often described as a Mott transition in these contexts. Yet, the actual transition mechanism remains unclear, as current devices actually employ electroformed NbOx that may be inherently different to crystalline NbO2. We report on our synchrotron x-ray spectroscopy and density-functional-theory study of crystalline, epitaxial NbO2 thin films grown by pulsed laser deposition and molecular beam epitaxy across the metal-insulator transition at ~ 810°C . The observed spectral changes reveal a second-order Peierls transition driven by a weakening of Nb dimerization without significant electron correlations, further supported by our density-functional-theory modeling. Our findings suggest that employing crystalline NbO2 as an active layer in memristor devices may facilitate analog control of the resistivity, whereby Joule-heating can modulate Nb-Nb dimer distance and consequently control the opening of a pseudogap.},
doi = {10.1103/PhysRevMaterials.3.074602},
journal = {Physical Review Materials},
number = 7,
volume = 3,
place = {United States},
year = {2019},
month = {7}
}

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Works referenced in this record:

Generalized Gradient Approximation Made Simple
journal, October 1996

  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996


Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996