The EPR parameters D, g ∥ and g ⊥ are calculated for Ni 2+ occupying two different Cd 2+ sites in CsCdCl 3 crystal using the high order perturbation formulas of EPR parameters of 3d 8 ions in trigonal symmetry. The ...The EPR parameters D, g ∥ and g ⊥ are calculated for Ni 2+ occupying two different Cd 2+ sites in CsCdCl 3 crystal using the high order perturbation formulas of EPR parameters of 3d 8 ions in trigonal symmetry. The results obtained from Ni 2+ occupying Cd 2+(I) site show good agreement with the experimental data, while those from Ni 2+ occupying Cd 2+(II) site do not. So, we suggest that Ni 2+ occupy Cd 2+(I) site in CsCdCl 3 crystal.展开更多
Optical absorption spectra, ZFS, ERP parameters and susceptibility of Ni2+ ions in Ni(mpz)4I2 crystal have calculated, using a complete condguration mixing uinfied crystal-field theory. All results obtained consist wi...Optical absorption spectra, ZFS, ERP parameters and susceptibility of Ni2+ ions in Ni(mpz)4I2 crystal have calculated, using a complete condguration mixing uinfied crystal-field theory. All results obtained consist with the experimental data. A complete and reasonable explanation for the optical and magnetic properties of Ni(mpz)4I2 compound has been obtained on the analysis of the results obtained in this paper.展开更多
In this paper,the energy levels of Yb^（3＋） ions in yttrium aluminum borate（YAB） crystal were calculated from a first-principles approach with an optimized defect structure obtained from the WIEN2 k package and a ...In this paper,the energy levels of Yb^（3＋） ions in yttrium aluminum borate（YAB） crystal were calculated from a first-principles approach with an optimized defect structure obtained from the WIEN2 k package and a traditional fitting method using a more reliable computer package.The calculated results were then compared with those obtained from a re-calculation using the values of parameters given by some previous researchers.Three types of likely mistakes in the previous researcher＇s paper,namely over fitting,incorrect use of irreducible representation,and errors in the calculations for the EPR parameters were clearly identified and effectively rectified in this paper.The electron paramagnetic resonance（EPR） parameters,which included g factors like g（//） and g⊥ and hyperfine structure constants A// and A⊥,were also calculated through the perturbation method and compared with some observed values available in literature.There was reasonable agreement found with the experimental values which lay between the values obtained from the first-principles calculation（g//=4.000 and g⊥=1.391;A//=1032 and A⊥=360 in 10^（-4） cm^（-1） for ^（171）Yb^（3＋）） and those from the fitting approach（g//=3.612 and g⊥=1.702;A//=867 and A⊥=470 in 10^（-4） cm^（-1） for ^（171）Yb^（3＋））.展开更多
文摘The EPR parameters D, g ∥ and g ⊥ are calculated for Ni 2+ occupying two different Cd 2+ sites in CsCdCl 3 crystal using the high order perturbation formulas of EPR parameters of 3d 8 ions in trigonal symmetry. The results obtained from Ni 2+ occupying Cd 2+(I) site show good agreement with the experimental data, while those from Ni 2+ occupying Cd 2+(II) site do not. So, we suggest that Ni 2+ occupy Cd 2+(I) site in CsCdCl 3 crystal.
文摘Optical absorption spectra, ZFS, ERP parameters and susceptibility of Ni2+ ions in Ni(mpz)4I2 crystal have calculated, using a complete condguration mixing uinfied crystal-field theory. All results obtained consist with the experimental data. A complete and reasonable explanation for the optical and magnetic properties of Ni(mpz)4I2 compound has been obtained on the analysis of the results obtained in this paper.
基金supported by the CRD(RG10/2015-2016R)Dean’s Research Grants of FLASS(CRS-1:04119)Ed UHK and National Natural Science Foundation of China(11547146)
文摘In this paper,the energy levels of Yb^（3＋） ions in yttrium aluminum borate（YAB） crystal were calculated from a first-principles approach with an optimized defect structure obtained from the WIEN2 k package and a traditional fitting method using a more reliable computer package.The calculated results were then compared with those obtained from a re-calculation using the values of parameters given by some previous researchers.Three types of likely mistakes in the previous researcher＇s paper,namely over fitting,incorrect use of irreducible representation,and errors in the calculations for the EPR parameters were clearly identified and effectively rectified in this paper.The electron paramagnetic resonance（EPR） parameters,which included g factors like g（//） and g⊥ and hyperfine structure constants A// and A⊥,were also calculated through the perturbation method and compared with some observed values available in literature.There was reasonable agreement found with the experimental values which lay between the values obtained from the first-principles calculation（g//=4.000 and g⊥=1.391;A//=1032 and A⊥=360 in 10^（-4） cm^（-1） for ^（171）Yb^（3＋）） and those from the fitting approach（g//=3.612 and g⊥=1.702;A//=867 and A⊥=470 in 10^（-4） cm^（-1） for ^（171）Yb^（3＋））.
