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Updated: Aug 17, 2025
11:10
Atomic Layer Deposition of Vanadium Dioxide and a Temperature-dependent Optical Model
Published on: May 23, 2018
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A theoretical study on pseudo Mott phase transition of vanadium dioxide
Jin-Yi Miao1, Wen-Xuan Wang1, Zhen-Yi Jiang1
1Shaanxi Key Laboratory for Theoretical Physics Frontiers, Institute of Modern Physics, Northwest University, 710069, Xi'an, China. jiangzy@nwu.edu.cn.
Physical Chemistry Chemical Physics : PCCP
|December 12, 2022
Summary
Vanadium dioxide
Area of Science:
- Condensed Matter Physics
- Materials Science
- Solid-State Chemistry
Background:
- Vanadium dioxide exhibits simultaneous structural and metal-insulator phase transitions upon heating.
- The underlying mechanism, whether Mott correlation or Peierls distortion, remains debated since 1959.
Purpose of the Study:
- To elucidate the roles of Mott correlation and Peierls distortion in vanadium dioxide's phase transitions.
- To clarify the nature of the intermediate phase and its contribution to the transitions.
Main Methods:
- Density functional theory (DFT)-based calculations were employed.
- Analysis of electronic band structure, band gaps, and atomic bonding lengths.
Main Results:
- The intermediate phase is a semimetal with a pseudo gap (199 meV).
- The transition involves a gradual band gap closure followed by a sudden change in V-V bonding.
- Electron transitions occur without significant Coulomb repulsion energy, suggesting a pseudo Mott or Peierls mechanism.
Conclusions:
- The structural phase transition (SPT) and metal-insulator phase transition (MIT) in vanadium dioxide are better described as a pseudo Mott or Peierls transition.
- This work offers a new perspective on the long-standing debate regarding the phase transition mechanisms in vanadium dioxide.
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