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