Pressure-induced cation-cation bonding in V2O3

Bai, Ligang; Li, Quan; Corr, Serena A.; Pravica, Michael; Chen, Changfeng; Zhao, Yusheng; Sinogeikin, Stanislav V.; Meng, Yue; Park, Changyong; Shen, Guoyin

doi:10.1103/PhysRevB.92.134106

Title: Pressure-induced cation-cation bonding in $V_{2} O_{3}$

Journal Article · Fri Oct 09 00:00:00 EDT 2015 · Physical Review. B, Condensed Matter and Materials Physics

DOI:https://doi.org/10.1103/PhysRevB.92.134106· OSTI ID:1332787

Bai, Ligang ^[1]; Li, Quan ^[2]; Corr, Serena A. ^[3]; Pravica, Michael ^[2]; Chen, Changfeng ^[2]; Zhao, Yusheng ^[2]; Sinogeikin, Stanislav V. ^[4]; Meng, Yue ^[4]; Park, Changyong ^[4]; Shen, Guoyin ^[4]

Univ. of Nevada, Las Vegas, NV (United States); Carnegie Inst. of Washington, Argonne, IL (United States)
Univ. of Nevada and High Pressure Science and Engineering Center (HiPSEC), Las Vegas, NV (United States)
Univ. of Glasgow, Glasgow (United Kingdom)
Carnegie Inst. of Washington, Argonne, IL (United States)

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.

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Research Organization:: Univ. of Nevada, Las Vegas, NV (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: NA0001982; NA0001974; FG02-99ER45775; AC02-06CH11357; NA001982

OSTI ID:: 1332787

Alternate ID(s):: OSTI ID: 1223338

Journal Information:: Physical Review. B, Condensed Matter and Materials Physics, Vol. 92, Issue 13; ISSN 1098-0121

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 14 works

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References (53)

CALYPSO: A method for crystal structure prediction Wang, Yanchao; Lv, Jian; Zhu, Li Computer Physics Communications, Vol. 183, Issue 10 https://doi.org/10.1016/j.cpc.2012.05.008	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 Guo, Yuzheng; Clark, Stewart J.; Robertson, John Journal of Physics: Condensed Matter, Vol. 24, Issue 32 https://doi.org/10.1088/0953-8984/24/32/325504	journal	July 2012
HPCAT: an integrated high-pressure synchrotron facility at the Advanced Photon Source Shen, Guoyin; Chow, Paul; Xiao, Yuming High Pressure Research, Vol. 28, Issue 3 https://doi.org/10.1080/08957950802208571	journal	September 2008
Stability of Antiferromagnetism against Pairwise Bonding Nebenzahl, I. Physical Review, Vol. 177, Issue 2 https://doi.org/10.1103/physrev.177.1001	journal	January 1969
Pressure-induced metallization of the Mott insulator $MnO$ Patterson, J. R.; Aracne, C. M.; Jackson, D. D. Physical Review B, Vol. 69, Issue 22 https://doi.org/10.1103/physrevb.69.220101	journal	June 2004
Ionic high-pressure form of elemental boron Oganov, Artem R.; Chen, Jiuhua; Gatti, Carlo Nature, Vol. 457, Issue 7231 https://doi.org/10.1038/nature07736	journal	January 2009
Giant pressure-induced volume collapse in the pyrite mineral MnS2 Kimber, S. A. J.; Salamat, A.; Evans, S. R. Proceedings of the National Academy of Sciences, Vol. 111, Issue 14 https://doi.org/10.1073/pnas.1318543111	journal	March 2014
Crystal structure and isothermal compression of Fe2O3, Cr2O3, and V2O3 to 50 kbars Finger, Larry W.; Hazen, Robert M. Journal of Applied Physics, Vol. 51, Issue 10 https://doi.org/10.1063/1.327451	journal	January 1980
Controlled Reduction of Vanadium Oxide Nanoscrolls: Crystal Structure, Morphology, and Electrical Properties Corr, Serena A.; Grossman, Madeleine; Furman, Joshua D. Chemistry of Materials, Vol. 20, Issue 20 https://doi.org/10.1021/cm801539f	journal	October 2008
Calculation of metallic and insulating phases of V ₂ O ₃ by hybrid density functionals Guo, Yuzheng; Clark, Stewart J.; Robertson, John The Journal of Chemical Physics, Vol. 140, Issue 5 https://doi.org/10.1063/1.4863325	journal	February 2014
Pressure-Induced Phase Transition of V ₂ O ₃ Zhang, Qian; Wu, Xiang; Qin, Shan Chinese Physics Letters, Vol. 29, Issue 10 https://doi.org/10.1088/0256-307x/29/10/106101	journal	October 2012
Anomalous compression and new high-pressure phases of vanadium sesquioxide, V ₂ O ₃ Ovsyannikov, Sergey V.; Trots, Dmytro M.; Kurnosov, Alexander V. Journal of Physics: Condensed Matter, Vol. 25, Issue 38 https://doi.org/10.1088/0953-8984/25/38/385401	journal	August 2013
Atomic-scale imaging and spectroscopy of the $V_{2} O_{3}$ (0001) surface: Bulk versus surface effects Preisinger, M.; Moosburger-Will, J.; Klemm, M. Physical Review B, Vol. 69, Issue 7 https://doi.org/10.1103/physrevb.69.075423	journal	February 2004
Peierls distortion mediated reversible phase transition in GeTe under pressure Sun, Z.; Zhou, J.; Mao, H. -K. Proceedings of the National Academy of Sciences, Vol. 109, Issue 16 https://doi.org/10.1073/pnas.1202875109	journal	April 2012
Hydrostatic limits of 11 pressure transmitting media Klotz, S.; Chervin, J-C.; Munsch, P. Journal of Physics D: Applied Physics, Vol. 42, Issue 7, Article No. 075413 https://doi.org/10.1088/0022-3727/42/7/075413	journal	March 2009
Antiferromagnetism in V ₂ O ₃ Moon, R. M. Journal of Applied Physics, Vol. 41, Issue 3 https://doi.org/10.1063/1.1659000	journal	March 1970
Hydrostatic compression of four corundum-type compounds: α-Al2O3, V2O3, Cr2O3, and α-Fe2O3 Sato, Yosiko; Akimoto, Syun-iti Journal of Applied Physics, Vol. 50, Issue 8 https://doi.org/10.1063/1.326625	journal	January 1979
Two Pressure-Induced Transitions in TiOCl: Mott Insulator to Anisotropic Metal Zhang, Yu-Zhong; Jeschke, Harald O.; Valentí, Roser Physical Review Letters, Vol. 101, Issue 13 https://doi.org/10.1103/physrevlett.101.136406	journal	September 2008
The COMPRES/GSECARS gas-loading system for diamond anvil cells at the Advanced Photon Source Rivers, Mark; Prakapenka, Vitali; Kubo, Atsushi High Pressure Research, Vol. 28, Issue 3 https://doi.org/10.1080/08957950802333593	journal	September 2008
Low-energy excitations in strongly correlated materials: A theoretical and experimental study of the dynamic structure factor in V $_{2}$ O $_{3}$ Iori, Federico; Rodolakis, Fanny; Gatti, Matteo Physical Review B, Vol. 86, Issue 20 https://doi.org/10.1103/physrevb.86.205132	journal	November 2012
Direct Cation- -Cation Interactions in Several Oxides Goodenough, John B. Physical Review, Vol. 117, Issue 6 https://doi.org/10.1103/PhysRev.117.1442	journal	March 1960
Enhanced Dimerization of TiOCl under Pressure: Spin-Peierls to Peierls Transition Blanco-Canosa, S.; Rivadulla, F.; Piñeiro, A. Physical Review Letters, Vol. 102, Issue 5 https://doi.org/10.1103/PhysRevLett.102.056406	journal	February 2009
Mott Transition in Cr-Doped $V_{2}$ $O_{3}$ McWhan, D. B.; Rice, T. M.; Remeika, J. P. Physical Review Letters, Vol. 23, Issue 24 https://doi.org/10.1103/PhysRevLett.23.1384	journal	December 1969
Magnetic Properties of ${(V_{1 - x} {Cr}_{x})}_{2} O_{3}$ Menth, A.; Remeika, J. P. Physical Review B, Vol. 2, Issue 9 https://doi.org/10.1103/PhysRevB.2.3756	journal	November 1970
Metal-Insulator Transitions in Pure and Doped $V_{2}$ $O_{3}$ McWhan, D. B.; Menth, A.; Remeika, J. P. Physical Review B, Vol. 7, Issue 5 https://doi.org/10.1103/PhysRevB.7.1920	journal	March 1973
Structural Aspects of the Metal-Insulator Transitions in Cr-Doped V $O_{2}$ Marezio, M.; McWhan, D. B.; Remeika, J. P. Physical Review B, Vol. 5, Issue 7 https://doi.org/10.1103/PhysRevB.5.2541	journal	April 1972
Critical Behavior of the Mott Transition in Cr-Doped $V_{2}$ $O_{3}$ Jayaraman, A.; McWhan, D. B.; Remeika, J. P. Physical Review B, Vol. 2, Issue 9 https://doi.org/10.1103/PhysRevB.2.3751	journal	November 1970
Critical Pressure for the Metal-Semiconductor Transition in $V_{2}$ $O_{3}$ McWhan, D. B.; Rice, T. M. Physical Review Letters, Vol. 22, Issue 17 https://doi.org/10.1103/PhysRevLett.22.887	journal	April 1969
Real-Space Investigation of Structural Changes at the Metal-Insulator Transition in ${VO}_{2}$ Corr, Serena A.; Shoemaker, Daniel P.; Melot, Brent C. Physical Review Letters, Vol. 105, Issue 5 https://doi.org/10.1103/PhysRevLett.105.056404	journal	July 2010
Structural precursor to the metal-insulator transition in $V_{2} O_{3}$ Pfalzer, P.; Obermeier, G.; Klemm, M. Physical Review B, Vol. 73, Issue 14 https://doi.org/10.1103/PhysRevB.73.144106	journal	April 2006
Pressure-induced phase transitions and metallization in ${VO}_{2}$ Bai, Ligang; Li, Quan; Corr, Serena A. Physical Review B, Vol. 91, Issue 10 https://doi.org/10.1103/PhysRevB.91.104110	journal	March 2015
Metal-insulator transition in vanadium dioxide Zylbersztejn, A.; Mott, N. F. Physical Review B, Vol. 11, Issue 11, p. 4383-4395 https://doi.org/10.1103/PhysRevB.11.4383	journal	June 1975
From Mott insulator to ferromagnetic metal: A pressure study of ${Ca}_{2} {RuO}_{4}$ Nakamura, Fumihiko; Goko, Tatsuo; Ito, Masakazu Physical Review B, Vol. 65, Issue 22 https://doi.org/10.1103/PhysRevB.65.220402	journal	May 2002
Consecutive Peierls distortions and high-pressure phase transitions in ${YH}_{3}$ Yao, Yansun; Klug, Dennis D. Physical Review B, Vol. 81, Issue 14 https://doi.org/10.1103/PhysRevB.81.140104	journal	April 2010
Metal-Insulator Transition Mott, N. F. Reviews of Modern Physics, Vol. 40, Issue 4 https://doi.org/10.1103/RevModPhys.40.677	journal	October 1968
Metal-insulator transition in pure and Cr-doped $V_{2}$ $O_{3}$ Castellani, C.; Natoli, C. R.; Ranninger, J. Physical Review B, Vol. 18, Issue 9 https://doi.org/10.1103/PhysRevB.18.5001	journal	November 1978
Orbitally Degenerate Spin-1 Model for Insulating $V_{2} O_{3}$ Mila, F.; Shiina, R.; Zhang, F. -C. Physical Review Letters, Vol. 85, Issue 8 https://doi.org/10.1103/PhysRevLett.85.1714	journal	August 2000
Orbital Occupancy Order in $V_{2} O_{3}$ : Resonant X-Ray Scattering Results Paolasini, L.; Vettier, C.; de Bergevin, F. Physical Review Letters, Vol. 82, Issue 23 https://doi.org/10.1103/PhysRevLett.82.4719	journal	June 1999
Finite-temperature Gutzwiller approximation and the phase diagram of a toy model for V $_{2}$ O $_{3}$ Sandri, Matteo; Capone, Massimo; Fabrizio, Michele Physical Review B, Vol. 87, Issue 20 https://doi.org/10.1103/PhysRevB.87.205108	journal	May 2013
Approaching finite-temperature phase diagrams of strongly correlated materials: A case study for V $_{2}$ O $_{3}$ Grieger, Daniel; Piefke, Christoph; Peil, Oleg E. Physical Review B, Vol. 86, Issue 15 https://doi.org/10.1103/PhysRevB.86.155121	journal	October 2012
Novel High-Pressure Monoclinic Metallic Phase of $V_{2} O_{3}$ Ding, Yang; Chen, Cheng-Chien; Zeng, Qiaoshi Physical Review Letters, Vol. 112, Issue 5 https://doi.org/10.1103/PhysRevLett.112.056401	journal	February 2014
Calibration of the ruby pressure gauge to 800 kbar under quasi-hydrostatic conditions Mao, H. K.; Xu, J.; Bell, P. M. Journal of Geophysical Research, Vol. 91, Issue B5, p. 4673-4676 https://doi.org/10.1029/JB091iB05p04673	journal	January 1986
Recent advances in magnetic structure determination by neutron powder diffraction Rodríguez-Carvajal, Juan Physica B: Condensed Matter, Vol. 192, Issue 1-2 https://doi.org/10.1016/0921-4526(93)90108-I	journal	October 1993
Metal-Insulator Transition in ${(V_{1 - x} {Cr}_{x})}_{2} O_{3}$ McWhan, D. B.; Remeika, J. P. Physical Review B, Vol. 2, Issue 9 https://doi.org/10.1103/PhysRevB.2.3734	journal	November 1970
Crystal structure prediction via particle-swarm optimization Wang, Yanchao; Lv, Jian; Zhu, Li Physical Review B, Vol. 82, Issue 9 https://doi.org/10.1103/PhysRevB.82.094116	journal	September 2010
Superhard Monoclinic Polymorph of Carbon Li, Quan; Ma, Yanming; Oganov, Artem R. Physical Review Letters, Vol. 102, Issue 17 https://doi.org/10.1103/PhysRevLett.102.175506	journal	April 2009
Global Structural Optimization of Tungsten Borides Li, Quan; Zhou, Dan; Zheng, Weitao Physical Review Letters, Vol. 110, Issue 13 https://doi.org/10.1103/PhysRevLett.110.136403	journal	March 2013
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
Metal-insulator transitions Paesler, Michael Journal of Non-Crystalline Solids, Vol. 130, Issue 1 https://doi.org/10.1016/0022-3093(91)90162-y	journal	June 1991
Ionic high-pressure form of elemental boron Oganov, Artem R.; Chen, Jiuhua; Gatti, Carlo Nature, Vol. 460, Issue 7252 https://doi.org/10.1038/nature08164	journal	July 2009
Anomalous compression and new high-pressure phases of vanadium sesquioxide, $V_{2}O_{3}$ Ovsyannikov, Sergey V.; Trots, Dmytro M.; Kurnosov, Alexander V. Deutsches Elektronen-Synchrotron, DESY, Hamburg https://doi.org/10.3204/desy-2013-00758	text	January 2013
Metal-insulator transitions Mott, N. F. Pure and Applied Chemistry, Vol. 52, Issue 1 https://doi.org/10.1351/pac198052010065	journal	January 1980
CALYPSO: a method for crystal structure prediction Wang, Yanchao; Lv, Jian; Zhu, Li arXiv https://doi.org/10.48550/arxiv.1205.2264	text	January 2012

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A review of Raman spectroscopy of vanadium oxides Shvets, Petr; Dikaya, Olga; Maksimova, Ksenia Journal of Raman Spectroscopy, Vol. 50, Issue 8 https://doi.org/10.1002/jrs.5616	journal	May 2019

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Title: Pressure-induced cation-cation bonding in $V_{2} O_{3}$