Yang Jinlong, Xia Shangda, Wang Kelin, Deng Kaiming. DV-X<sub>α</sub> STUDY OF LASER CRYSTAL MgO:Ni<sup>2+</sup>[J]. Chinese Journal of Luminescence, 1991,12(2): 105-112
Yang Jinlong, Xia Shangda, Wang Kelin, Deng Kaiming. DV-X<sub>α</sub> STUDY OF LASER CRYSTAL MgO:Ni<sup>2+</sup>[J]. Chinese Journal of Luminescence, 1991,12(2): 105-112DOI:
The electronic structure and spectrum of laser crystal MgO:Ni
2+
are investigated. The theoretical method used includes a DV-X
α
method of calculating electronic structures and spectra of transition-metal com-plexs supposed
[1]
. It has taken account of the multiplet effects arising from the metal-ion 3d electrons by extending the one-electron DV-Xa calculation and incorporating with Bird's molecular orbital description of Ligand-field spectra.The one-electron energy levels
total density of states
spin polarization splitting and spin-orbital coupling constant are given. The charge transfer transition energy is calculated with the transition state theory. All the crystal-field transition energies are obtained by calculating the two-electron integrals based on results of the spin-restricted one-electron DV-X
α
calculation. Results obtained are in good agreement with the experimental ones.