EPR Spectra of CdCl2:Ni2+ Crystals:High-order Perturbation and Complete Diagonalization

CHINESE JOURNAL OF COMPUTATIONAL PHYSICS ›› 2009, Vol. 26 ›› Issue (4): 579-585.

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EPR Spectra of CdCl₂:Ni²⁺ Crystals:High-order Perturbation and Complete Diagonalization

ZHANG Jinping¹, CHEN Taihong^1,2, DAI Wei¹, LAN Xiaogang^1,2, YU Fei^1,2

1. College of Physics and Electronic Information, China West Normal University, Nanchong 637002, China;
2. Institute of Theoretical Physics, China West Normal University, Nanchong 637002, China

Received:2007-10-15 Revised:2008-09-10 Online:2009-07-25 Published:2009-07-25

Abstract

Abstract: Local structure,optical absorption spectra and electron paramagnetic resonance (EPR) spectra of CdCl₂:Ni²⁺ crystal are calculated in a semi-SCF d-orbit wave functions model for free Ni²⁺ ions and a point-charge-dipole model.A complete diagonalization procedure (CDP) and high-order perturbation formulas are used.Results of two methods are compared.

Key words: crystal and ligand fields, complete diagonalization procedure (CDP), high-order perturbation, electron paramagnetic resonance (EPR) spectra

CLC Number:

O737

ZHANG Jinping, CHEN Taihong, DAI Wei, LAN Xiaogang, YU Fei. EPR Spectra of CdCl₂:Ni²⁺ Crystals:High-order Perturbation and Complete Diagonalization[J]. CHINESE JOURNAL OF COMPUTATIONAL PHYSICS, 2009, 26(4): 579-585.

[1]	CHEN Taihong. Complete Diagonalization for Optical Spectra and EPR Spectra of NiF₂ Crystals [J]. CHINESE JOURNAL OF COMPUTATIONAL PHYSICS, 2008, 25(2): 218-224.
[2]	CHEN Tai-hong. A Theoretical Study on the Local Structure,Optical Spectra and EPR Spectra of NiSO₄·6H₂O Crystals [J]. CHINESE JOURNAL OF COMPUTATIONAL PHYSICS, 2006, 23(5): 576-582.

EPR Spectra of CdCl₂:Ni²⁺ Crystals:High-order Perturbation and Complete Diagonalization

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