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Investigating Electronic, Optical, and Phononic Properties of Bulk γ-M(2)ON(2) and β-M(7)O(8)N(4) (M = Hf and Zr) Insulators Using Density Functional Theory

[Image: see text] Hafnium and zirconium oxynitrides have similar properties, yet a consolidated investigation of their intrinsic properties has not been carried out. In this paper, we perform first-principles density functional theory calculations of γ- and β-phase hafnium and zirconium oxynitrides,...

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Detalles Bibliográficos
Autores principales:	Thapa, Bharat, Patterson, Robert John, Conibeer, Gavin, Shrestha, Santosh
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2022
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8945066/ https://www.ncbi.nlm.nih.gov/pubmed/35350305 http://dx.doi.org/10.1021/acsomega.1c05649

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