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Stability and electronic structure of hydrogen vacancies in ADP: hybrid DFT with vdW correction

The formation energies, charge transition levels, and electronic structures of positively charged, neutral, and negatively charged hydrogen vacancies in the NH(4)H(2)PO(4) (ADP) crystal are investigated in the framework of density functional theory with local and hybrid exchange–correlation function...

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Detalles Bibliográficos
Autores principales:	Sui, Tingting, Lian, Yafei, Xu, Mingxia, Zhang, Lisong, Li, Yanlu, Zhao, Xian, Sun, Xun
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	The Royal Society of Chemistry 2018
Materias:	Chemistry
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9078331/ https://www.ncbi.nlm.nih.gov/pubmed/35540352 http://dx.doi.org/10.1039/c7ra13212c

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