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1993

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Please use this identifier to cite or link to this item: https://hdl.handle.net/2445/9847

Ab initio valence-bond cluster model for ionic solids: Alkaline-earth oxides

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http://dx.doi.org/10.1103/PhysRevB.47.6207

Abstract

A linear M-O-M (M=metal, O=oxygen) cluster embedded in a Madelung field, and also including the quantum effects of the neighboring ions, is used to represent the alkaline-earth oxides. For this model an ab initio wave function is constructed as a linear combination of Slater determinants written in an atomic orbital basis set, i.e., a valence-bond wave function. Each valence-bond determinant (or group of determinants) corresponds to a resonating valence-bond structure. We have obtained ab initio valence-bond cluster-model wave functions for the electronic ground state and the excited states involved in the optical-gap transitions. Numerical results are reasonably close to the experimental values. Moreover, the model contains the ionic model as a limiting case and can be readily extended and improved.

Subject

València (Química), Propietats òptiques, Pel·lícules fines, Orbitals atòmics, Òxids

Subject (English)

Valence (Theoretical chemistry), Optical properties, Thin films, Atomic orbitals, Oxides

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Articles publicats en revistes (Ciència dels Materials i Química Física)

Citation

LORDA DONAT, Amparo, et al. Ab initio valence-bond cluster model for ionic solids: Alkaline-earth oxides. Physical Review B. 1993. Vol. 47, num. 11, pags. 6207-6215. ISSN 0163-1829. [consulted: 9 of August of 2026]. Available at: https://hdl.handle.net/2445/9847

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