Ab initio determination of a crystal structure by means of the Schrödinger equation

It is shown that the use of the Schrödinger equation may lead to the ab initio determination of the positions of the nuclei in a crystal, given a limited number of diffracted‐beam intensities. In particular, it is shown that an extremely simplified Schrödinger equation in physical momentum space pro...

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Veröffentlicht in:	Acta crystallographica. Section A, Foundations of crystallography Foundations of crystallography, 2002-05, Vol.58 (3), p.265-269
Hauptverfasser:	Bethanis, K., Tzamalis, P., Hountas, A., Tsoucaris, G.
Format:	Artikel
Sprache:	eng
Schlagworte:	Condensed matter: structure, mechanical and thermal properties Exact sciences and technology phase problem Physics Single-crystal and powder diffraction Structure of solids and liquids crystallography X-ray diffraction and scattering
Online-Zugang:	Volltext
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