Electronic Structures and Chemical Bonding of the Layered Tungsten Borides: An Ab Initio Calculation

Xue Wen Xu; Yang Xian Li; Wei Bing Zhou; Jiao Qun Zhu; Bing Chu Mei

doi:10.4028/www.scientific.net/KEM.434-435.178

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Electronic Structures and Chemical Bonding of the Layered Tungsten Borides: An Ab Initio Calculation
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HomeKey Engineering MaterialsKey Engineering Materials Vols. 434-435Electronic Structures and Chemical Bonding of the...

Electronic Structures and Chemical Bonding of the Layered Tungsten Borides: An Ab Initio Calculation

Abstract:

We have investigated the electronic structures and chemical bonding of four tungsten borides, including two WB2 compounds with different crystal structures, α-W2B5 and ε-WB2.5, by ab initio calculations based on density function theory (DFT). The calculated density of state (DOS) shows that all compounds are metallic. The DOS at Fermi level is mainly contributed from 5d states of W atoms. The strong covalent bonds of boron atoms make these compounds stable. Due to a lack of electrons in boron sublattices, weak ionic bonds are generated. The charge density distributions indicate the solid B layers or B polyhedrons are interleaved by the W layers.

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Key Engineering Materials (Volumes 434-435)

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178-181

DOI:

https://doi.org/10.4028/www.scientific.net/KEM.434-435.178

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Online since:

March 2010

Authors:

Xue Wen Xu, Yang Xian Li, Wei Bing Zhou, Jiao Qun Zhu, Bing Chu Mei

Keywords:

Ab Initio Calculation, Electronic Structure, W₂B₅, WB₂

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