An empirical correction term for the calculation of site-potentials with the Madelung method
- 1 January 1978
- journal article
- research article
- Published by Walter de Gruyter GmbH in Zeitschrift für Kristallographie
- Vol. 147 (1-2) , 141-146
- https://doi.org/10.1524/zkri.1978.147.1-2.141
Abstract
Electrostatic site-potentials can be calculated using the Madelung method in which the crystal structure is divided into parallel slices d hkl . Each slice is divided into a set of parallel identical ionic chains [ uvw ]. Site-potentials calculated for the same ( hkl ) but different [ uvw ] have the same values. However, site-potentials calculated for the same [ uvw ] but different ( hkl ) give inconsistent values. They become consistent when an empirical correction term is added. The corrected site-potentials agree with those calculated by the Ewald method. Examples are given for fluorite and rutile.Keywords
This publication has 0 references indexed in Scilit: