MATAR, Samir F.; CAMPET, Guy; SUBRAMANIAN, M. A.

doi:10.1016/j.progsolidstchem.2011.04.002

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MATAR, Samir F.
Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB]

CAMPET, Guy
Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB]

SUBRAMANIAN, M. A.
Department of Chemistry

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Progress in Solid State Chemistry. 2011, vol. 39, n° 2, p. 70-95

Elsevier

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An original analysis of the electronic and chemical properties of oxides is proposed based on the electronegativity χ and the chemical hardness η. This model which has been applied to various oxide based metals, degenerate semiconductors and optical properties of transition metal oxides allows explaining their electronic behaviors: Strong electronegativity and weak chemical hardness characterize oxides of transition elements with high oxidation state. Strong electronegativity and strong chemical hardness feature insulators with a large optical gap. Weak electronegativity and moderate chemical hardness describe alkali and alkaline earth oxides and weak electronegativity and strong chemical hardness are for ionic oxides with a relatively large optical gap. For a few illustrative case studies, ab intio electronic band structure calculations within the density functional theory framework are used.< Leer menos

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Oxides

Electronegativity (χ)

Chemical hardness (η)

Electronic properties

DFT

Electronic density of states

Band structure

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Electronic properties of oxides : Chemical and theoretical approaches

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