Reduced partition function ratios of iron and oxygen in goethite

First-principles calculations based on the density functional theory (DFT) with or without the addition of a Hubbard U correction, are performed on goethite in order to determine the iron and oxygen reduced partition function ratios (β-factors). The calculated iron phonon density of states (pDOS), f...

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Veröffentlicht in:	Geochimica et cosmochimica acta 2015-02, Vol.151 (C), p.19-33
Hauptverfasser:	Blanchard, M., Dauphas, N., Hu, M.Y., Roskosz, M., Alp, E.E., Golden, D.C., Sio, C.K., Tissot, F.L.H., Zhao, J., Gao, L., Morris, R.V., Fornace, M., Floris, A., Lazzeri, M., Balan, E.
Format:	Artikel
Sprache:	eng
Schlagworte:	Computer programs Constants Earth Sciences Geochemistry Hematite Iron Mathematical analysis Mossbauer spectroscopy Partitions Phonons Sciences of the Universe
Online-Zugang:	Volltext
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