Density functional theory study of Al-doped hematite

Density functional theory study of Al-doped hematite

Using first-principles density functional theory calculations within the generalized gradient approximation (GGA) as well as the GGA+U approach, we study Al-doped ?-Fe 2O 3 crystals. Structural, electronic, magnetic and optical properties due to impurity incorporation have been investigated and disc...

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1. Verfasser: Rivera Escobar, R. (author)
Weitere Verfasser: Stashans, A. (author), Pinto, H. (author), Piedra, L. (author)
Format: article
Veröffentlicht: 2011
Schlagworte:
dft+u
hematite
al dopant
magnetism
Online Zugang:http://dspace.utpl.edu.ec/handle/123456789/19278
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http://dspace.utpl.edu.ec/handle/123456789/19278

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