Electronic properties of oxides : Chemical and theoretical approaches

Samir F. Matar (1) , Guy Campet (1) , M. A. Subramanian (2)

1 ICMCB - Institut de Chimie de la Matière Condensée de Bordeaux
2 Department of Chemistry

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.

Mots clés: Oxides; Electronegativity (χ); Chemical hardness (η); Electronic properties; DFT; Electronic density of states; Band structure

Domaines: Matériaux

Samir F. Matar, Guy Campet, M. A. Subramanian. Electronic properties of oxides : Chemical and theoretical approaches. Progress in Solid State Chemistry, 2011, 39 (2), pp.70-95. ⟨10.1016/j.progsolidstchem.2011.04.002⟩. ⟨hal-00606793⟩