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Density-functional study of pressure-induced phase transitions and electronic properties of Zn(2)V(2)O(7)

We report a study of the high-pressure behavior of the structural and electronic properties of Zn(2)V(2)O(7) by means of first-principle calculations using the CRYSTAL code. Three different approaches have been used, finding that the Becke–Lee–Yang–Parr functional is the one that best describes Zn(2...

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Detalles Bibliográficos
Autores principales:	Díaz-Anichtchenko, Daniel, Gracia, Lourdes, Errandonea, Daniel
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	The Royal Society of Chemistry 2021
Materias:	Chemistry
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8695865/ https://www.ncbi.nlm.nih.gov/pubmed/35423578 http://dx.doi.org/10.1039/d1ra01413g

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