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

Abstract : The static structure factors of periodic systems have been deduced from ab 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. © 1994 Springer-Verlag.
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Theoretica Chimica Acta, 1994, 89 (4), pp.213-226. 〈10.1007/BF01225115〉
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P. Azavant, A. Lichanot, Michel Rérat, M. Chaillet. A quantum chemical method for the calculation of dynamic structure factors: Applications to silicon, magnesium oxide and beryllium oxide. Theoretica Chimica Acta, 1994, 89 (4), pp.213-226. 〈10.1007/BF01225115〉. 〈hal-01610625〉

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