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Electronic structure, elasticity, Debye temperature and anisotropy of cubic WO(3) from first-principles calculation

The electron structure, elastic constant, Debye temperature and anisotropy of elastic wave velocity for cubic WO(3) are studied using CASTEP based on density functional theory. The optimized structure is consistent with previous work and the band gap is obtained by computing the electronic structure...

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Detalles Bibliográficos
Autores principales:	Liu, Xing, Fan, Hui-Qing
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	The Royal Society Publishing 2018
Materias:	Chemistry
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6030277/ https://www.ncbi.nlm.nih.gov/pubmed/30110454 http://dx.doi.org/10.1098/rsos.171921

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