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Study of High-Temperature Behaviour of ZnO by Ab Initio Molecular Dynamics Simulations and X-ray Absorption Spectroscopy

Wurtzite-type zinc oxide (w-ZnO) is a widely used material with a pronounced structural anisotropy along the c axis, which affects its lattice dynamics and represents a difficulty for its accurate description using classical models of interatomic interactions. In this study, ab initio molecular dyna...

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Detalles Bibliográficos
Autores principales:	Bocharov, Dmitry, Pudza, Inga, Klementiev, Konstantin, Krack, Matthias, Kuzmin, Alexei
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	MDPI 2021
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8472823/ https://www.ncbi.nlm.nih.gov/pubmed/34576434 http://dx.doi.org/10.3390/ma14185206

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