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

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); University of Nevada, Las Vegas
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.

View Accepted Manuscript (DOE)

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

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

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

OSTI ID:: 1332787

Alternate ID(s):: OSTI ID: 1223338
OSTI ID: 1224482

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

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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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
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
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
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
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
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
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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
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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
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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
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
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
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 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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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 Transitions Mott, Nevill CRC Press https://doi.org/10.1201/b12795	book	January 1990
Metal-insulator transitions Mott, N. F. Pure and Applied Chemistry, Vol. 52, Issue 1 https://doi.org/10.1351/pac198052010065	journal	January 1980
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
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High-pressure studies with x-rays using diamond anvil cells Shen, Guoyin; Mao, Ho Kwang Reports on Progress in Physics, Vol. 80, Issue 1 https://doi.org/10.1088/1361-6633/80/1/016101	journal	November 2016

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