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A quantum-mechanical calculation of the dynamic structure factors of magnesium difluoride

✍ Scribed by Patrick Azavant; Albert Lichanot; Michel Rerat; Cesare Pisani

Publisher: John Wiley and Sons
Year: 1998
Tongue: English
Volume: 58
Category: Article
ISSN: 0020-7608
DOI: 10.1002/(sici)1097-461x(1996)58:4<419::aid-qua11>3.0.co;2-x

No coin nor oath required. For personal study only.

✦ Synopsis

Ab initio calculations of dynamic structure factors are performed with a methodology that requires the crystalline density matrix determined by the periodic Hartree-Fock CRYSTAL code. Amplitudes and orientations of the atomic vibrations are fixed by the mean-square displacements available in the literature. This method, which is here upgraded so as to satisfy normalization conditions, gives rise, for any temperature T, to a "dynamic" density matrix different from the static one. An application to the calculation of the dynamic structure factors of magnesium difluoride (MgF,), which has anisotropic mean-square displacement tensors, is proposed and compared with experiments at 298 K.

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