The structure of the bulk and the (001) surface of V2O5: a DFT+U study

GGA(PW91)+U is applied to the calculation of the structure (lattice parameters) and the electronic structure of theV<sub>2</sub>O<sub>5</sub> bulk and its (001) surface for different values of U <sub>eff</sub> used in the literature (0.0, 3.0 and 6.6 eV). Similar...

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Detalles Bibliográficos
Autores principales:	Ranea, Víctor Alejandro, Dammig Quiña, Pablo Leandro
Formato:	Articulo
Lenguaje:	Inglés
Publicado:	2016
Materias:	Química Density functional theory Divanadium pentoxide surface Electronic structure Energy gap Lattice constants
Acceso en línea:	http://sedici.unlp.edu.ar/handle/10915/100417 https://ri.conicet.gov.ar/11336/62297 http://iopscience.iop.org/article/10.1088/2053-1591/3/8/085005/meta
Aporte de:	SEDICI (UNLP) de Universidad Nacional de La Plata

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