NDLI: First principles calculation on electronic structure, chemical bonding, elastic and optical properties of novel tungsten triboride

Content Provider	Springer Nature Link
Author	Wang, Yi fu Xia, Qing lin Yu, Yan
Copyright Year	2014
Abstract	The electronic structures, chemical bonding, elastic and optical properties of the novel hP24 phase WB$_{3}$ were investigated by using density-functional theory (DFT) within generalized gradient approximation (GGA). The calculated energy band structures show that the hP24 phase WB$_{3}$ is metallic material. The density of state (DOS) and the partial density of state (PDOS) calculations show that the DOS near the Fermi level is mainly from the W 5d and B 2p states. Population analysis suggests that the chemical bonding in hP24-WB$_{3}$ has predominantly covalent characteristics with mixed covalent-ionic characteristics. Basic physical properties, such as lattice constant, bulk modulus, shear modulus and elastic constants C $_{ ij }$ were calculated. The elastic modulus E and Poisson ratio ν were also predicted. The results show that hP24-WB$_{3}$ phase is mechanically stable and behaves in a brittle manner. Detailed analysis of all optical functions reveals that WB$_{3}$ is a better dielectric material, and reflectivity spectra show that WB$_{3}$ can be promised as good coating material in the energy regions of 8.5–11.4 eV and 14.5–15.5 eV.
Starting Page	500
Ending Page	505
Page Count	6
File Format	PDF
ISSN	20952899
Journal	Journal of Central South University of Technology
Volume Number	21
Issue Number	2
e-ISSN	22275223
Language	English
Publisher	Central South University
Publisher Date	2014-02-21
Publisher Place	Heidelberg
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	hP24-WB$_{3}$ first principles calculation electronic structure chemical bonding, elastic properties optical properties Engineering Metallic Materials
Content Type	Text
Resource Type	Article
Subject	Metals and Alloys Engineering

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