Doping Induced Structural Transformation in Tungsten Trioxide

Li, Zhi-Jie, Wu, Shiyun, Wang, Zhiguo and Fu, Yong Qing (2016) Doping Induced Structural Transformation in Tungsten Trioxide. Journal of Alloys and Compounds, 672. pp. 155-160. ISSN 0925-8388

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Abstract

Effects of dopants on structural stability of monoclinic WO3 were studied using density functional theory. Transformation from monoclinic to cubic crystal structures was obtained by gradually increasing doping concentrations of both rhenium (Re) and electrons inside the monoclinic WO3, whereas a large distortion of WO6 octahedra was observed by gradually increasing doping concentrations of both niobium (Nb) and holes inside the monoclinic WO3. It was verified that RexW1-xO3 has a cubic structure if x is larger than 0.375, and the transformation from monoclinic to cubic structure is mainly dependent on the occupancy of the W 5d orbital. The elastic characteristics of the RexW1-xO3 decrease with the increase of the content of Re in the range of 0.375≤x≤0.875.

Item Type: Article
Uncontrolled Keywords: Tungsten trioxide; Phase transformation; Doping; Density functional theory
Subjects: H600 Electronic and Electrical Engineering
J100 Minerals Technology
Department: Faculties > Engineering and Environment > Physics and Electrical Engineering
Depositing User: Paul Burns
Date Deposited: 10 Feb 2016 09:54
Last Modified: 03 May 2016 13:25
URI: http://nrl.northumbria.ac.uk/id/eprint/25939

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