Study of Madelung constants of complex ionic crystals

Wei Jia Zhang; Tian Min Wang

doi:10.7498/aps.54.565

Study of Madelung constants of complex ionic crystals

Wei Jia Zhang, Tian Min Wang

Research output: Contribution to journal › Article › peer-review

3 Scopus citations

Abstract

A new formula together with the computing method for calculating Madelung constant a is given, based on the parallelepiped neutral cells which are situated around the reference cell, of which 26 such cells constitute the first shell and 98,218, ..., 24 N² + 2 cells constitute the second, third, ..., and the, Nth shell respectively. The α(N) is a rapidly converging series and can be calculated very easily. In this paper Madelung constants and Madelung energy for some complex ionic crystals have been computed by this new method which can be applied to all kinds of complex ionic crystals of trigonal, orthorhombic system and so on.

Original language	English
Pages (from-to)	565-573
Number of pages	9
Journal	Wuli Xuebao/Acta Physica Sinica
Volume	54
Issue number	2
DOIs	https://doi.org/10.7498/aps.54.565
State	Published - Feb 2005
Externally published	Yes

Keywords

Complex ionic crystal
Madelung constant
Madelung energy

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AU - Zhang, Wei Jia

AU - Wang, Tian Min

PY - 2005/2

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N2 - A new formula together with the computing method for calculating Madelung constant a is given, based on the parallelepiped neutral cells which are situated around the reference cell, of which 26 such cells constitute the first shell and 98,218, ..., 24 N2 + 2 cells constitute the second, third, ..., and the, Nth shell respectively. The α(N) is a rapidly converging series and can be calculated very easily. In this paper Madelung constants and Madelung energy for some complex ionic crystals have been computed by this new method which can be applied to all kinds of complex ionic crystals of trigonal, orthorhombic system and so on.

AB - A new formula together with the computing method for calculating Madelung constant a is given, based on the parallelepiped neutral cells which are situated around the reference cell, of which 26 such cells constitute the first shell and 98,218, ..., 24 N2 + 2 cells constitute the second, third, ..., and the, Nth shell respectively. The α(N) is a rapidly converging series and can be calculated very easily. In this paper Madelung constants and Madelung energy for some complex ionic crystals have been computed by this new method which can be applied to all kinds of complex ionic crystals of trigonal, orthorhombic system and so on.

KW - Complex ionic crystal

KW - Madelung constant

KW - Madelung energy

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JF - Wuli Xuebao/Acta Physica Sinica

IS - 2

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Study of Madelung constants of complex ionic crystals

Abstract

Keywords

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