Direct calculation of lattice sums. A method to account for the crystal field effects

✍ Scribed by Leszek Z. Stolarczyk; Lucjan Piela

• Publisher: John Wiley and Sons
• Year: 1982
• Tongue: English
• Weight: 882 KB
• Volume: 22
• Category: Article
• ISSN: 0020-7608
• DOI: 10.1002/qua.560220506

✦ Synopsis

Abstract

A method of direct calculation of lattice sums in three‐dimensional crystals is reported. The method is based on annihilation of some lowest multipole moments of the unit cell by a redefinition of the unit cell content. As a result, properties of the infinite crystal can be calculated as usual by taking a finite cluster of unit cells, but surrounded by an additional surface layer of a charge density (e.g., a layer of point charges). This charge density distribution produces the electric field approximating that one of the rest of the infinite crystal. The method proposed is easily applicable in the SCFLCAO procedure as well as in any method using a cluster representation for an infinite crystal. The validity of the infinite crystal model for a finite crystal is also discussed.