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A quantum chemical method for the calculation of dynamic structure factors: Applications to silicon, magnesium oxide and beryllium oxide

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Summary

The static structure factors of periodic systems have been deduced fromab initio Hartree-Fock calculations. Taking into account atomic thermal motions, dynamic structure factors at 298 K were then calculated by assuming that atomic displacements are independent and atomic orbitals follow nuclear movements. Three triperiodic systems have been studied: silicon, magnesium oxide and beryllium oxide.

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Authors and Affiliations

  1. Laboratoire de Chimie Structurale, Université de Pau et des Pays de l'Adour URA 474, I.F.R. — Rue Jules Ferry, F-64000, Pau, France

    Patrick Azavant, Albert Lichanot, Michel Rerat & Max Chaillet

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  1. Patrick Azavant
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  2. Albert Lichanot
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  3. Michel Rerat
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  4. Max Chaillet
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Azavant, P., Lichanot, A., Rerat, M. et al. A quantum chemical method for the calculation of dynamic structure factors: Applications to silicon, magnesium oxide and beryllium oxide. Theoret. Chim. Acta 89, 213–226 (1994). https://doi.org/10.1007/BF01225115

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  • DOI: https://doi.org/10.1007/BF01225115

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