Single-ion parameters for interionic potentials in alkali halides

Felix Hess

doi:10.1016/0022-3697(85)90085-X

Single-ion parameters for interionic potentials in alkali halides

Felix Hess^*

^*Corresponding author for this work

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

3 Citations (Scopus)

Abstract

A deformation-dipole model for the interaction between ions in alkali halides is presented which is entirely based on single-ion properties. Each ion is characterized by a set of five crystal-independent parameters. With the use of only 32 adaptable parameters for eight ions, a remarkably good fit is obtained for 96 properties of 16 crystals. The single-ion parameter model is particularly useful in calculations of substitutional impurity systems.

Original language	English
Pages (from-to)	1455-1461
Number of pages	7
Journal	Journal of Physics and Chemistry of Solids
Volume	46
Issue number	12
DOIs	https://doi.org/10.1016/0022-3697(85)90085-X
Publication status	Published - 1985

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Single-ion parameters for interionic potentials in alkali halides
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title = "Single-ion parameters for interionic potentials in alkali halides",

abstract = "A deformation-dipole model for the interaction between ions in alkali halides is presented which is entirely based on single-ion properties. Each ion is characterized by a set of five crystal-independent parameters. With the use of only 32 adaptable parameters for eight ions, a remarkably good fit is obtained for 96 properties of 16 crystals. The single-ion parameter model is particularly useful in calculations of substitutional impurity systems.",

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year = "1985",

doi = "10.1016/0022-3697(85)90085-X",

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T1 - Single-ion parameters for interionic potentials in alkali halides

AU - Hess, Felix

PY - 1985

Y1 - 1985

N2 - A deformation-dipole model for the interaction between ions in alkali halides is presented which is entirely based on single-ion properties. Each ion is characterized by a set of five crystal-independent parameters. With the use of only 32 adaptable parameters for eight ions, a remarkably good fit is obtained for 96 properties of 16 crystals. The single-ion parameter model is particularly useful in calculations of substitutional impurity systems.

AB - A deformation-dipole model for the interaction between ions in alkali halides is presented which is entirely based on single-ion properties. Each ion is characterized by a set of five crystal-independent parameters. With the use of only 32 adaptable parameters for eight ions, a remarkably good fit is obtained for 96 properties of 16 crystals. The single-ion parameter model is particularly useful in calculations of substitutional impurity systems.

U2 - 10.1016/0022-3697(85)90085-X

DO - 10.1016/0022-3697(85)90085-X

M3 - Article

SN - 0022-3697

VL - 46

SP - 1455

EP - 1461

JO - Journal of Physics and Chemistry of Solids

JF - Journal of Physics and Chemistry of Solids

IS - 12

ER -

Single-ion parameters for interionic potentials in alkali halides

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