Doping Induced Structural Transformation in Tungsten Trioxide

Zhi-Jie Li; Shiyun Wu; Zhiguo Wang; Yong Qing Fu

doi:10.1016/j.jallcom.2016.02.082

Doping Induced Structural Transformation in Tungsten Trioxide

Zhi-Jie Li, Shiyun Wu, Zhiguo Wang, Yong Qing Fu

Mathematics, Physics and Electrical Engineering

Research output: Contribution to journal › Article › peer-review

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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.

Original language	English
Pages (from-to)	155-160
Journal	Journal of Alloys and Compounds
Volume	672
Early online date	11 Feb 2016
DOIs	https://doi.org/10.1016/j.jallcom.2016.02.082
Publication status	Published - 5 Jul 2016

Keywords

Tungsten trioxide
Phase transformation
Doping
Density functional theory

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10.1016/j.jallcom.2016.02.082

JALCOM-D-15-07481R2Accepted author manuscript, 2.41 MB

http://www.sciencedirect.com/science/article/pii/S0925838816303516

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title = "Doping Induced Structural Transformation in Tungsten Trioxide",

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.",

keywords = "Tungsten trioxide, Phase transformation, Doping, Density functional theory",

author = "Zhi-Jie Li and Shiyun Wu and Zhiguo Wang and Fu, {Yong Qing}",

year = "2016",

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doi = "10.1016/j.jallcom.2016.02.082",

language = "English",

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pages = "155--160",

journal = "Journal of Alloys and Compounds",

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publisher = "Elsevier",

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TY - JOUR

T1 - Doping Induced Structural Transformation in Tungsten Trioxide

AU - Li, Zhi-Jie

AU - Wu, Shiyun

AU - Wang, Zhiguo

AU - Fu, Yong Qing

PY - 2016/7/5

Y1 - 2016/7/5

N2 - 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.

AB - 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.

KW - Tungsten trioxide

KW - Phase transformation

KW - Doping

KW - Density functional theory

U2 - 10.1016/j.jallcom.2016.02.082

DO - 10.1016/j.jallcom.2016.02.082

M3 - Article

SN - 0925-8388

VL - 672

SP - 155

EP - 160

JO - Journal of Alloys and Compounds

JF - Journal of Alloys and Compounds

ER -

Doping Induced Structural Transformation in Tungsten Trioxide

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