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- W2076460596 abstract "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. To cite this article: M. Pouchard et al., C. R. Chimie 6 (2003) 000–000. Afin de mieux comprendre la compétition qui oppose les effets d’échange et de corrélation à ceux du champ cristallin, une approche simple est proposée. Les contributions d’échange et de corrélation sont décrites sur la base des paramètres U, U′ et JH de Brandow et Kanamori. L’évolution de la contribution du champ cristallin avec la distorsion du site a été simplement modélisée à l’aide d’une interpolation linéaire entre le site non distordu et complètement distordu. Cette approche conduit à l’établissement de diagrammes de phase pour les cations d4, d5 et d6, permettant de prévoir le domaine de stabilité d’un état de spin en fonction des paramètres d’échange (JH), de champ cristallin (Dq) et de distorsion (k). Elle peut être utilisée pour compléter les calculs de structure électronique de type liaison forte Hückel étendue dans le cas de matériaux ayant un caractère ionique notable, tels que les oxydes d’éléments de transition, dans le but d’interpréter le comportement électronique et, en particulier, de discuter le caractère isolant ou métallique de ces oxydes. Pour citer cet article : M. Pouchard et al., C. R. Chimie 6 (2003) 000–000." @default.
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- W2076460596 date "2003-01-01" @default.
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- W2076460596 title "Exchange and correlation effects in transition-metal oxides 3dn (n = 4, 5 and 6)" @default.
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- W2076460596 doi "https://doi.org/10.1016/s1631-0748(03)00014-6" @default.
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