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Journal of the Korean Chemical Society (JKCS)

ISSN 1017-2548(Print)
ISSN 2234-8530(Online)
Volume 17, Number 6
JKCSEZ 17(6)
December 20, 1973 

Calculation of the Cubic Crystal Field Splitting 10 Dq in KNiF3. An Integral Hellmann-Feynman Approach

3의 Cubic Crystal Field Splitting 10 Dq의 계산
Hojing Kim, Hie-Joon Kim

김호징, 김희준
Integral Hellmann-Feynman formula를 사용하여 KNiF3의 cubic crystal splitting 10Dq를 first principle로부터 계산하였다. Covalency parameter들과 필요한 적분치들은 Sugano와 Shulman의 계산치를 사용하였다. 계산치 7100cm-1는 실험치 7250cm-1와 대단히 잘 일치하였다. 고차섭동에너지 보정치는 10 Dq 자체와 같은 order of magnitude를 가지며 따라서 first principle로부터 10 Dq를 계산하는데 있어서 반드시 고려되어야 할 몫이라는 것을 발견하였다. 또한 point charge potential이 crystal field potential의 압도적인 부분을 차지하는 것을 발견하였다.

By use of an Integral Hellmann-Feynman formula, the cubic crystal field splitting 1O Dq in KNiF3 is calculated from first principles. Numerical values of covalency parameters and necessary integrals are quoted from Sugano and Shulman. The result, 7100cm-1, is in excellent agreement with the observed value, 7250cm-1. It is found that higher order perturbation energy correction is of the same order of magnitude as 10 Dq itself and is, therefore, essential tin calculating 10 Dq from first principles. It is also found that the point charge potential is the dominant part of the crystal field potential.

395 - 405
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