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Title: Pressure-induced cation-cation bonding in V 2 O 3

Abstract

A pressure-induced phase transition, associated with the formation of cation-cation bonding, occurs in V2O3 by combining synchroton x-ray diffraction in a diamond anvil cell and ab initio evolutionary calculations. The high-pressure phase has a monoclinic structure with a C2/c space group, and it is both energetically and dynamically stable at pressures above 47 GPa to at least 105 GPa. this phase transition can be viewed as a two-dimensional Peierls-like distortion, where the cation-cation dimer chains are connected along the c axis of the monoclinic cell. In conclusion, this finding provides insights into the interplay of electron correlation and lattice distortion in V2O3, and it may also help to understand novel properties of other early transition-metal oxides.

Authors:
 [1];  [2];  [3];  [2];  [2];  [2];  [4];  [4];  [4];  [4]
  1. Univ. of Nevada, Las Vegas, NV (United States); Carnegie Inst. of Washington, Argonne, IL (United States)
  2. Univ. of Nevada and High Pressure Science and Engineering Center (HiPSEC), Las Vegas, NV (United States)
  3. Univ. of Glasgow, Glasgow (United Kingdom)
  4. Carnegie Inst. of Washington, Argonne, IL (United States)
Publication Date:
Research Org.:
Univ. of Nevada, Las Vegas, NV (United States)
Sponsoring Org.:
USDOE National Nuclear Security Administration (NNSA)
OSTI Identifier:
1332787
Alternate Identifier(s):
OSTI ID: 1223338
Grant/Contract Number:  
NA0001982; NA0001974; FG02-99ER45775; AC02-06CH11357; NA001982
Resource Type:
Accepted Manuscript
Journal Name:
Physical Review. B, Condensed Matter and Materials Physics
Additional Journal Information:
Journal Volume: 92; Journal Issue: 13; Journal ID: ISSN 1098-0121
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY

Citation Formats

Bai, Ligang, Li, Quan, Corr, Serena A., Pravica, Michael, Chen, Changfeng, Zhao, Yusheng, Sinogeikin, Stanislav V., Meng, Yue, Park, Changyong, and Shen, Guoyin. Pressure-induced cation-cation bonding in V2O3. United States: N. p., 2015. Web. doi:10.1103/PhysRevB.92.134106.
Bai, Ligang, Li, Quan, Corr, Serena A., Pravica, Michael, Chen, Changfeng, Zhao, Yusheng, Sinogeikin, Stanislav V., Meng, Yue, Park, Changyong, & Shen, Guoyin. Pressure-induced cation-cation bonding in V2O3. United States. https://doi.org/10.1103/PhysRevB.92.134106
Bai, Ligang, Li, Quan, Corr, Serena A., Pravica, Michael, Chen, Changfeng, Zhao, Yusheng, Sinogeikin, Stanislav V., Meng, Yue, Park, Changyong, and Shen, Guoyin. Fri . "Pressure-induced cation-cation bonding in V2O3". United States. https://doi.org/10.1103/PhysRevB.92.134106. https://www.osti.gov/servlets/purl/1332787.
@article{osti_1332787,
title = {Pressure-induced cation-cation bonding in V2O3},
author = {Bai, Ligang and Li, Quan and Corr, Serena A. and Pravica, Michael and Chen, Changfeng and Zhao, Yusheng and Sinogeikin, Stanislav V. and Meng, Yue and Park, Changyong and Shen, Guoyin},
abstractNote = {A pressure-induced phase transition, associated with the formation of cation-cation bonding, occurs in V2O3 by combining synchroton x-ray diffraction in a diamond anvil cell and ab initio evolutionary calculations. The high-pressure phase has a monoclinic structure with a C2/c space group, and it is both energetically and dynamically stable at pressures above 47 GPa to at least 105 GPa. this phase transition can be viewed as a two-dimensional Peierls-like distortion, where the cation-cation dimer chains are connected along the c axis of the monoclinic cell. In conclusion, this finding provides insights into the interplay of electron correlation and lattice distortion in V2O3, and it may also help to understand novel properties of other early transition-metal oxides.},
doi = {10.1103/PhysRevB.92.134106},
journal = {Physical Review. B, Condensed Matter and Materials Physics},
number = 13,
volume = 92,
place = {United States},
year = {Fri Oct 09 00:00:00 EDT 2015},
month = {Fri Oct 09 00:00:00 EDT 2015}
}

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Cited by: 14 works
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Works referenced in this record:

CALYPSO: A method for crystal structure prediction
journal, October 2012


Electronic and magnetic properties of Ti 2 O 3 , Cr 2 O 3 , and Fe 2 O 3 calculated by the screened exchange hybrid density functional
journal, July 2012


HPCAT: an integrated high-pressure synchrotron facility at the Advanced Photon Source
journal, September 2008


Stability of Antiferromagnetism against Pairwise Bonding
journal, January 1969


Pressure-induced metallization of the Mott insulator MnO
journal, June 2004


Ionic high-pressure form of elemental boron
journal, January 2009

  • Oganov, Artem R.; Chen, Jiuhua; Gatti, Carlo
  • Nature, Vol. 457, Issue 7231
  • DOI: 10.1038/nature07736

Giant pressure-induced volume collapse in the pyrite mineral MnS2
journal, March 2014

  • Kimber, S. A. J.; Salamat, A.; Evans, S. R.
  • Proceedings of the National Academy of Sciences, Vol. 111, Issue 14
  • DOI: 10.1073/pnas.1318543111

Crystal structure and isothermal compression of Fe2O3, Cr2O3, and V2O3 to 50 kbars
journal, January 1980

  • Finger, Larry W.; Hazen, Robert M.
  • Journal of Applied Physics, Vol. 51, Issue 10
  • DOI: 10.1063/1.327451

Controlled Reduction of Vanadium Oxide Nanoscrolls: Crystal Structure, Morphology, and Electrical Properties
journal, October 2008

  • Corr, Serena A.; Grossman, Madeleine; Furman, Joshua D.
  • Chemistry of Materials, Vol. 20, Issue 20
  • DOI: 10.1021/cm801539f

Calculation of metallic and insulating phases of V 2 O 3 by hybrid density functionals
journal, February 2014

  • Guo, Yuzheng; Clark, Stewart J.; Robertson, John
  • The Journal of Chemical Physics, Vol. 140, Issue 5
  • DOI: 10.1063/1.4863325

Pressure-Induced Phase Transition of V 2 O 3
journal, October 2012


Anomalous compression and new high-pressure phases of vanadium sesquioxide, V 2 O 3
journal, August 2013

  • Ovsyannikov, Sergey V.; Trots, Dmytro M.; Kurnosov, Alexander V.
  • Journal of Physics: Condensed Matter, Vol. 25, Issue 38
  • DOI: 10.1088/0953-8984/25/38/385401

Atomic-scale imaging and spectroscopy of the V 2 O 3 (0001) surface: Bulk versus surface effects
journal, February 2004


Peierls distortion mediated reversible phase transition in GeTe under pressure
journal, April 2012

  • Sun, Z.; Zhou, J.; Mao, H. -K.
  • Proceedings of the National Academy of Sciences, Vol. 109, Issue 16
  • DOI: 10.1073/pnas.1202875109

Hydrostatic limits of 11 pressure transmitting media
journal, March 2009

  • Klotz, S.; Chervin, J-C.; Munsch, P.
  • Journal of Physics D: Applied Physics, Vol. 42, Issue 7, Article No. 075413
  • DOI: 10.1088/0022-3727/42/7/075413

Antiferromagnetism in V 2 O 3
journal, March 1970


Hydrostatic compression of four corundum-type compounds: α-Al2O3, V2O3, Cr2O3, and α-Fe2O3
journal, January 1979

  • Sato, Yosiko; Akimoto, Syun-iti
  • Journal of Applied Physics, Vol. 50, Issue 8
  • DOI: 10.1063/1.326625

Two Pressure-Induced Transitions in TiOCl: Mott Insulator to Anisotropic Metal
journal, September 2008


The COMPRES/GSECARS gas-loading system for diamond anvil cells at the Advanced Photon Source
journal, September 2008


Low-energy excitations in strongly correlated materials: A theoretical and experimental study of the dynamic structure factor in V 2 O 3
journal, November 2012


Direct Cation- -Cation Interactions in Several Oxides
journal, March 1960


Enhanced Dimerization of TiOCl under Pressure: Spin-Peierls to Peierls Transition
journal, February 2009


Mott Transition in Cr-Doped V 2 O 3
journal, December 1969


Magnetic Properties of ( V 1 x Cr x ) 2 O 3
journal, November 1970


Metal-Insulator Transitions in Pure and Doped V 2 O 3
journal, March 1973


Structural Aspects of the Metal-Insulator Transitions in Cr-Doped V O 2
journal, April 1972


Critical Behavior of the Mott Transition in Cr-Doped V 2 O 3
journal, November 1970


Critical Pressure for the Metal-Semiconductor Transition in V 2 O 3
journal, April 1969


Real-Space Investigation of Structural Changes at the Metal-Insulator Transition in VO 2
journal, July 2010


Structural precursor to the metal-insulator transition in V 2 O 3
journal, April 2006


Pressure-induced phase transitions and metallization in VO 2
journal, March 2015


Metal-insulator transition in vanadium dioxide
journal, June 1975


From Mott insulator to ferromagnetic metal: A pressure study of Ca 2 RuO 4
journal, May 2002


Consecutive Peierls distortions and high-pressure phase transitions in YH 3
journal, April 2010


Metal-Insulator Transition
journal, October 1968


Metal-insulator transition in pure and Cr-doped V 2 O 3
journal, November 1978


Orbitally Degenerate Spin-1 Model for Insulating V 2 O 3
journal, August 2000


Orbital Occupancy Order in V 2 O 3 : Resonant X-Ray Scattering Results
journal, June 1999


Finite-temperature Gutzwiller approximation and the phase diagram of a toy model for V 2 O 3
journal, May 2013


Approaching finite-temperature phase diagrams of strongly correlated materials: A case study for V 2 O 3
journal, October 2012


Novel High-Pressure Monoclinic Metallic Phase of V 2 O 3
journal, February 2014


Calibration of the ruby pressure gauge to 800 kbar under quasi-hydrostatic conditions
journal, January 1986

  • Mao, H. K.; Xu, J.; Bell, P. M.
  • Journal of Geophysical Research, Vol. 91, Issue B5, p. 4673-4676
  • DOI: 10.1029/JB091iB05p04673

Recent advances in magnetic structure determination by neutron powder diffraction
journal, October 1993


Metal-Insulator Transition in ( V 1 x Cr x ) 2 O 3
journal, November 1970


Crystal structure prediction via particle-swarm optimization
journal, September 2010


Superhard Monoclinic Polymorph of Carbon
journal, April 2009


Global Structural Optimization of Tungsten Borides
journal, March 2013


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


Metal-insulator transitions
journal, June 1991


Ionic high-pressure form of elemental boron
journal, July 2009

  • Oganov, Artem R.; Chen, Jiuhua; Gatti, Carlo
  • Nature, Vol. 460, Issue 7252
  • DOI: 10.1038/nature08164

Anomalous compression and new high-pressure phases of vanadium sesquioxide, $V_{2}O_{3}$
text, January 2013

  • Ovsyannikov, Sergey V.; Trots, Dmytro M.; Kurnosov, Alexander V.
  • Deutsches Elektronen-Synchrotron, DESY, Hamburg
  • DOI: 10.3204/desy-2013-00758

Metal-insulator transitions
journal, January 1980


CALYPSO: a method for crystal structure prediction
text, January 2012


Works referencing / citing this record:

High-pressure studies with x-rays using diamond anvil cells
journal, November 2016


A review of Raman spectroscopy of vanadium oxides
journal, May 2019

  • Shvets, Petr; Dikaya, Olga; Maksimova, Ksenia
  • Journal of Raman Spectroscopy, Vol. 50, Issue 8
  • DOI: 10.1002/jrs.5616