Correlated High-Pressure Phase Sequence of VO2 under Strong Compression
Abstract
Understanding how the structures of a crystal behave under compression is a fundamental issue both for condensed matter physics and for geoscience. Traditional description of a crystal as the stacking of a unit cell with special symmetry has gained much success on the analysis of physical properties. Unfortunately, it is hard to reveal the relationship between the compressed phases. Taking the family of metal dioxides (MO2) as an example, the structural evolution, subject to fixed chemical formula and highly confined space, often appears as a set of random and uncorrelated events. In this work, we provide an alternative way to treat the crystal as the stacking of the coordination polyhedron and then discover a unified structure transition pattern, in our case VO2. X-ray diffraction (XRD) experiments and first-principles calculations show that the coordination increase happens only at one apex of the V-centered octahedron in an orderly fashion, leaving the base plane and the other apex topologically intact. The polyhedron evolves toward increasing their sharing, indicating a general rule for the chemical bonds of MO2 to give away the ionicity in exchange for covalency under pressure.
- Authors:
-
[1];
- Center for High Pressure Science and Technology Advanced Research (HPSTAR), Changchun and Beijing (China); Hunan Univ., Changsha (China). School of Physics and Electronics
- Harbin Inst. of Technology (China)
- Center for High Pressure Science and Technology Advanced Research (HPSTAR), Changchun and Beijing (China)
- Jilin Univ., Changchun (China). State Key Lab. on Integrated Optoelectronics and College of Electronic Science and Engineering
- Chinese Academy of Sciences (CAS), Beijing (China). Inst. of High Energy Physics (IHEP)
- Univ. of Chicago, IL (United States). Center for Advanced Radiation Sources
- Argonne National Lab. (ANL), Argonne, IL (United States). Advanced Photon Source (APS)
- Center for High Pressure Science and Technology Advanced Research (HPSTAR), Changchun and Beijing (China); Carnegie Inst. of Washington, Washington, DC (United States). Geophysical Lab.
- Jilin Univ., Changchun (China). State Key Lab. on Integrated Optoelectronics and College of Electronic Science and Engineering; Rensselaer Polytechnic Inst., Troy, NY (United States). Dept. of Physics, Applied Physics and Astronomy; Beijing Computational Science Research Center (CSRC), Beijing (China)
- Center for High Pressure Science and Technology Advanced Research (HPSTAR), Changchun and Beijing (China); Harbin Inst. of Technology (China)
- Publication Date:
- Research Org.:
- Argonne National Lab. (ANL), Argonne, IL (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation (NSF); National Natural Science Foundation of China (NSFC)
- OSTI Identifier:
- 1468622
- Grant/Contract Number:
- AC02-06CH11357; U153042; 11374075; 11374119; 11704111; 91423102; 91323301; JC201005; HIT. BRET1.2010002; HIT. IBRSEM.A.201403; HNU. 531107050916; SC0002623; EAR-1128799; FG02-94ER14466; EAR 11-57758
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of Physical Chemistry Letters
- Additional Journal Information:
- Journal Volume: 9; Journal Issue: 9; Journal ID: ISSN 1948-7185
- Publisher:
- American Chemical Society
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY
Citation Formats
Xie, Sheng-Yi, Wang, Luhong, Liu, Fuyang, Li, Xian-Bin, Bai, Ligang, Prakapenka, Vitali B., Cai, Zhonghou, Mao, Ho-kwang, Zhang, Shengbai, and Liu, Haozhe. Correlated High-Pressure Phase Sequence of VO2 under Strong Compression. United States: N. p., 2018.
Web. doi:10.1021/acs.jpclett.8b00771.
Xie, Sheng-Yi, Wang, Luhong, Liu, Fuyang, Li, Xian-Bin, Bai, Ligang, Prakapenka, Vitali B., Cai, Zhonghou, Mao, Ho-kwang, Zhang, Shengbai, & Liu, Haozhe. Correlated High-Pressure Phase Sequence of VO2 under Strong Compression. United States. https://doi.org/10.1021/acs.jpclett.8b00771
Xie, Sheng-Yi, Wang, Luhong, Liu, Fuyang, Li, Xian-Bin, Bai, Ligang, Prakapenka, Vitali B., Cai, Zhonghou, Mao, Ho-kwang, Zhang, Shengbai, and Liu, Haozhe. Wed .
"Correlated High-Pressure Phase Sequence of VO2 under Strong Compression". United States. https://doi.org/10.1021/acs.jpclett.8b00771. https://www.osti.gov/servlets/purl/1468622.
@article{osti_1468622,
title = {Correlated High-Pressure Phase Sequence of VO2 under Strong Compression},
author = {Xie, Sheng-Yi and Wang, Luhong and Liu, Fuyang and Li, Xian-Bin and Bai, Ligang and Prakapenka, Vitali B. and Cai, Zhonghou and Mao, Ho-kwang and Zhang, Shengbai and Liu, Haozhe},
abstractNote = {Understanding how the structures of a crystal behave under compression is a fundamental issue both for condensed matter physics and for geoscience. Traditional description of a crystal as the stacking of a unit cell with special symmetry has gained much success on the analysis of physical properties. Unfortunately, it is hard to reveal the relationship between the compressed phases. Taking the family of metal dioxides (MO2) as an example, the structural evolution, subject to fixed chemical formula and highly confined space, often appears as a set of random and uncorrelated events. In this work, we provide an alternative way to treat the crystal as the stacking of the coordination polyhedron and then discover a unified structure transition pattern, in our case VO2. X-ray diffraction (XRD) experiments and first-principles calculations show that the coordination increase happens only at one apex of the V-centered octahedron in an orderly fashion, leaving the base plane and the other apex topologically intact. The polyhedron evolves toward increasing their sharing, indicating a general rule for the chemical bonds of MO2 to give away the ionicity in exchange for covalency under pressure.},
doi = {10.1021/acs.jpclett.8b00771},
journal = {Journal of Physical Chemistry Letters},
number = 9,
volume = 9,
place = {United States},
year = {Wed Apr 18 00:00:00 EDT 2018},
month = {Wed Apr 18 00:00:00 EDT 2018}
}
Free Publicly Available Full Text
Publisher's Version of Record
Other availability
Search WorldCat to find libraries that may hold this journal
Cited by: 17 works
Citation information provided by
Web of Science
Web of Science
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.
Works referenced in this record:
Experimental and Theoretical Identification of a New High-Pressure Polymorph
journal, December 2001
- Dubrovinskaia, Natalia A.; Dubrovinsky, Leonid S.; Ahuja, Rajeev
- Physical Review Letters, Vol. 87, Issue 27
High-pressure behavior of as determined by experiment and theory
journal, April 2009
- Al-Khatatbeh, Yahya; Lee, Kanani K. M.; Kiefer, Boris
- Physical Review B, Vol. 79, Issue 13
Unusual compression behavior of polymorphs from first principles
journal, August 2010
- Zhou, Xiang-Feng; Dong, Xiao; Qian, Guang-Rui
- Physical Review B, Vol. 82, Issue 6
Prediction of 10-fold coordinated TiO 2 and SiO 2 structures at multimegabar pressures
journal, May 2015
- Lyle, Matthew J.; Pickard, Chris J.; Needs, Richard J.
- Proceedings of the National Academy of Sciences, Vol. 112, Issue 22
Pressure-induced phase transitions and metallization in
journal, March 2015
- Bai, Ligang; Li, Quan; Corr, Serena A.
- Physical Review B, Vol. 91, Issue 10
: Peierls or Mott-Hubbard? A view from band theory
journal, May 1994
- Wentzcovitch, Renata M.; Schulz, Werner W.; Allen, Philip B.
- Physical Review Letters, Vol. 72, Issue 21
Coulomb correlations and orbital polarization in the metal-insulator transition of
journal, February 2005
- Liebsch, A.; Ishida, H.; Bihlmayer, G.
- Physical Review B, Vol. 71, Issue 8
Orbital-Assisted Metal-Insulator Transition in
journal, November 2005
- Haverkort, M. W.; Hu, Z.; Tanaka, A.
- Physical Review Letters, Vol. 95, Issue 19
Nuclear Magnetic Resonance in Polycrystalline VO 2
journal, February 1965
- Umeda, Jun‐ichi; Kusumoto, Hazime; Narita, Koziro
- The Journal of Chemical Physics, Vol. 42, Issue 4
VO : Orbital competition, magnetism, and phase stability
journal, December 2012
- Yuan, Xun; Zhang, Yubo; Abtew, Tesfaye A.
- Physical Review B, Vol. 86, Issue 23
Theoretical and Experimental Evidence for a New Post-Cotunnite Phase of Titanium Dioxide with Significant Optical Absorption
journal, July 2011
- Dekura, Haruhiko; Tsuchiya, Taku; Kuwayama, Yasuhiro
- Physical Review Letters, Vol. 107, Issue 4
Prediction of a hexagonal SiO2 phase affecting stabilities of MgSiO3 and CaSiO3 at multimegabar pressures
journal, January 2011
- Tsuchiya, T.; Tsuchiya, J.
- Proceedings of the National Academy of Sciences, Vol. 108, Issue 4
Pressure–Temperature Phase Diagram of Vanadium Dioxide
journal, March 2017
- Chen, Yabin; Zhang, Shuai; Ke, Feng
- Nano Letters, Vol. 17, Issue 4
High-pressure phases of from the combination of Raman scattering and ab initio structural search
journal, January 2018
- Balédent, Victor; Cerqueira, Tiago T. F.; Sarmiento-Pérez, Rafael
- Physical Review B, Vol. 97, Issue 2
Some aspects of the stereochemistry of eight-coordinate complexes
journal, January 1972
- Porai-Koshits, M. A.; Aslanov, L. A.
- Journal of Structural Chemistry, Vol. 13, Issue 2
Polyhedral Structures with an Odd Number of Vertices: Nine-Coordinate Metal Compounds
journal, January 2008
- Ruiz-Martínez, Antonio; Casanova, David; Alvarez, Santiago
- Chemistry - A European Journal, Vol. 14, Issue 4
Stereochemistry of Compounds with Coordination Number Ten
journal, July 2009
- Ruiz-Martínez, Antonio; Alvarez, Santiago
- Chemistry - A European Journal, Vol. 15, Issue 30
Phase relations and hardness trends of phases at high pressure
journal, June 2010
- Al-Khatatbeh, Yahya; Lee, Kanani K. M.; Kiefer, Boris
- Physical Review B, Vol. 81, Issue 21
Theoretical and experimental evidence for the post-cotunnite phase transition in zirconia at high pressure
journal, December 2014
- Nishio-Hamane, Daisuke; Dekura, Haruhiko; Seto, Yusuke
- Physics and Chemistry of Minerals, Vol. 42, Issue 5
The Pyrite-Type High-Pressure Form of Silica
journal, August 2005
- Kuwayama, Y.
- Science, Vol. 309, Issue 5736
High-pressure and high-temperature synthesis of the cubic polymorph
journal, December 2004
- Mattesini, M.; de Almeida, J. S.; Dubrovinsky, L.
- Physical Review B, Vol. 70, Issue 21
Pressure-induced structural evolution of pyrite-type SiO2
journal, April 2011
- Kuwayama, Yasuhiro; Hirose, Kei; Sata, Nagayoshi
- Physics and Chemistry of Minerals, Vol. 38, Issue 8
Structural stability of silica at high pressures and temperatures
journal, February 2005
- Oganov, Artem R.; Gillan, Michael J.; Price, G. David
- Physical Review B, Vol. 71, Issue 6
Pa3 Modified Fluorite-Type Structures in Metal Dioxides at High Pressure
journal, February 1996
- Haines, J.; L. ger, J. M.; Schulte, O.
- Science, Vol. 271, Issue 5249
Elastic properties of potential superhard phases of
journal, April 2000
- Tse, J. S.; Klug, D. D.; Uehara, K.
- Physical Review B, Vol. 61, Issue 15
An orbital explanation for Pauling's third rule
journal, September 1982
- Burdett, Jeremy K.; McLarnan, Timothy J.
- Journal of the American Chemical Society, Vol. 104, Issue 19
Identification of post-pyrite phase transitions in SiO by a genetic algorithm
journal, May 2011
- Wu, Shunqing; Umemoto, Koichiro; Ji, Min
- Physical Review B, Vol. 83, Issue 18
-type high-pressure polymorph of
journal, April 2003
- Prakapenka, Vitali B.; Dubrovinsky, Leonid S.; Shen, Guoyin
- Physical Review B, Vol. 67, Issue 13
The equation of state of platinum to 660 GPa (6.6 Mbar)
journal, October 1989
- Holmes, N. C.; Moriarty, J. A.; Gathers, G. R.
- Journal of Applied Physics, Vol. 66, Issue 7
Crystal structure prediction via particle-swarm optimization
journal, September 2010
- Wang, Yanchao; Lv, Jian; Zhu, Li
- Physical Review B, Vol. 82, Issue 9
CALYPSO: A method for crystal structure prediction
journal, October 2012
- Wang, Yanchao; Lv, Jian; Zhu, Li
- Computer Physics Communications, Vol. 183, Issue 10
Global Structural Optimization of Tungsten Borides
journal, March 2013
- Li, Quan; Zhou, Dan; Zheng, Weitao
- Physical Review Letters, Vol. 110, Issue 13
Pressure-induced cation-cation bonding in
journal, October 2015
- Bai, Ligang; Li, Quan; Corr, Serena A.
- Physical Review B, Vol. 92, Issue 13
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996
- Kresse, G.; Furthmüller, J.
- Physical Review B, Vol. 54, Issue 16, p. 11169-11186
Projector augmented-wave method
journal, December 1994
- Blöchl, P. E.
- Physical Review B, Vol. 50, Issue 24, p. 17953-17979
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
Density-functional theory and strong interactions: Orbital ordering in Mott-Hubbard insulators
journal, August 1995
- Liechtenstein, A. I.; Anisimov, V. I.; Zaanen, J.
- Physical Review B, Vol. 52, Issue 8
Works referencing / citing this record:
Pressure induced superconductive 10-fold coordinated TaS 2 : a first-principles study
journal, November 2019
- Hu, Kai; Chen, Qin-Jun; Xie, Sheng-Yi
- Journal of Physics: Condensed Matter, Vol. 32, Issue 8
Structural, magnetic and electronic properties of CrO 2 at multimegabar pressures
journal, January 2018
- Huang, Shengxuan; Wu, Xiang; Niu, Jingjing
- RSC Advances, Vol. 8, Issue 43