Open AccessA new method for calculation of crystal susceptibilities for X‐ray diffraction at arbitrary wavelength
Author(s) -
Feranchuk I. D.,
Gurskii L. I.,
Komarov L. I.,
Lugovskaya O. M.,
Burgäzy F.,
Ulyanenkov A.
Publication year - 2002
Publication title -
acta crystallographica section a
Language(s) - English
Resource type - Journals
eISSN - 1600-5724
pISSN - 0108-7673
DOI - 10.1107/s0108767302007997
Subject(s) - crystal (programming language) , interpolation (computer graphics) , anisotropy , wavelength , momentum (technical analysis) , diffraction , computational physics , wave function , perfect crystal , range (aeronautics) , electron , physics , debye–waller factor , ion , atomic physics , optics , materials science , condensed matter physics , quantum mechanics , classical mechanics , motion (physics) , finance , computer science , vacancy defect , economics , composite material , programming language
A novel method for the calculation of the X‐ray susceptibility of a crystal in a wide range of radiation wavelengths is described. An analytical interpolation of one‐electron wave functions is built to approximate the solution to Hartree–Fock equations for all atoms and ions of the periodic system of elements with high accuracy. These functions allow the calculation of the atomic form factors in the entire range of a transmitted momentum as well as the description of their anisotropy taking into account external and intracrystalline fields. Also, an analytical approximation for the force matrix of an arbitrary crystal is obtained and the microscopic calculation of the Debye–Waller factor for crystals with a complicated unit cell is presented.