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Title: Correlated High-Pressure Phase Sequence of VO 2 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 (MO 2) 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 VO 2. 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 MO 2 to give away the ionicity in exchange for covalency under pressure.

Authors:
ORCiD logo [1];  [2];  [3];  [4];  [5];  [6];  [7];  [8];  [9];  [10]
  1. Center for High Pressure Science and Technology Advanced Research (HPSTAR), Changchun and Beijing (China); Hunan Univ., Changsha (China). School of Physics and Electronics
  2. Harbin Inst. of Technology (China)
  3. Center for High Pressure Science and Technology Advanced Research (HPSTAR), Changchun and Beijing (China)
  4. Jilin Univ., Changchun (China). State Key Lab. on Integrated Optoelectronics and College of Electronic Science and Engineering
  5. Chinese Academy of Sciences (CAS), Beijing (China). Inst. of High Energy Physics (IHEP)
  6. Univ. of Chicago, IL (United States). Center for Advanced Radiation Sources
  7. Argonne National Lab. (ANL), Argonne, IL (United States). Advanced Photon Source (APS)
  8. Center for High Pressure Science and Technology Advanced Research (HPSTAR), Changchun and Beijing (China); Carnegie Inst. of Washington, Washington, DC (United States). Geophysical Lab.
  9. 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)
  10. 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) (SC-22); National Science Foundation (NSF); National Natural Science Foundation of China (NNSFC)
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. 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, and Liu, Haozhe. Wed . "Correlated High-Pressure Phase Sequence of VO2 under Strong Compression". United States. doi: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 = {2018},
month = {4}
}

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