Journal of Inorganic Materials, Volume. 36, Issue 11, 1125(2021)

First-principles Study on Nanoscale Tungsten Oxide: a Review

Linyan ZHAO1, Yangsi LIU1,2,3, Xiaoli XI1,2,4、*, Liwen MA1,2, and Zuoren NIE1,2,4
Author Affiliations
  • 11. Key Laboratory of Advanced Functional Materials, Ministry of Education, Faculty of Materials and Manufacturing, Beijing University of Technology, Beijing 100124, China
  • 22. National Engineering Laboratory for Industrial Big-data Application Technology, Beijing University of Technology, Beijing 100124, China
  • 33. Beijing GUYUE New Materials Research Institute Beijing 100124, China
  • 44. Collaborative Innovation Center of Capital Resource-Recycling Material Technology, Beijing University of Technology, Beijing 100124, China
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    Nanoscale tungsten oxide, as a functional semiconductor with unique physical and chemical properties, is widely used in environment, energy, life science and information technology fields. Based on the application of first-principles study in nanoscale tungsten oxide, the functions of theory calculations are reviewed in the paper. Firstly, the development and basic theory of the first principles and density functional theory are illustrated based on quantum mechanics. Then, the commonly related software in such field of semiconductors, such as MS (Materials studio) and VASP (Vienna ab initio simulation package) are introduced. Furthermore, the recent study of the first-principles on tungsten oxide in terms of electronic structure, interaction of materials, molecular thermodynamics, and so on, is clarified. Finally, the existing problems and future developments of theory calculations used in the field are summarized and prospected.

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    Linyan ZHAO, Yangsi LIU, Xiaoli XI, Liwen MA, Zuoren NIE. First-principles Study on Nanoscale Tungsten Oxide: a Review[J]. Journal of Inorganic Materials, 2021, 36(11): 1125

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    Paper Information

    Category: REVIEW

    Received: Nov. 28, 2020

    Accepted: --

    Published Online: Dec. 20, 2021

    The Author Email: XI Xiaoli (xixiaoli@bjut.edu.cn)

    DOI:10.15541/jim20200683

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