POUCHARD, Michel; VILLESUZANNE, Antoine; DOUMERC, Jean-Pierre

doi:10.1016/S1631-0748(03)00014-6

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POUCHARD, Michel
Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB]

VILLESUZANNE, Antoine
Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB]

DOUMERC, Jean-Pierre
Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB]

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Comptes Rendus. Chimie. 2003, vol. 6, n° 1, p. 135-145

Académie des sciences (Paris)

Résumé en anglais

In order to clarify the competition of exchange and correlation energies vs crystal-field stabilisation energy, a simple approach is proposed. The exchange and correlation contributions are described on the base of Brandow and Kanamori's U, U′ and JH parameters. The dependence of the crystal field effect on site distortion has simply been modelled using a linear interpolation between undistorted and fully distorted sites. This approach leads to establish phase diagrams for d4, d5 and d6 cations, allowing us to predict the spin-state stability range depending on exchange (JH), crystal field (Dq) and distortion (k) parameters. It can be used to complement the Extended Hückel Tight Binding calculations of the electronic structure of materials having a noticeable ionic character such as 3d transition-metal oxides, in order to interpret the electronic behaviour, and, particularly, discuss the insulating-vs-metallic character of these oxides.< Réduire

Mots clés en anglais

Exchange

Correlation

Crystal field

Transition metal oxides

Electronic structure

Metal–insulator transitions

Spin-state phase diagrams

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Exchange and correlation effects in transition-metal oxides 3dn (n = 4, 5 and 6)

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