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Licensed Unlicensed Requires Authentication Published by De Gruyter (O) August 25, 2010

An empirical correction term for the calculation of site-potentials with the Madelung method

Abstract

Electrostatic site-potentials can be calculated using the Madelung method in which the crystal structure is divided into parallel slices dhkl. 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.

Published Online: 2010-08-25
Published in Print: 1978
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