INVESTIGATIONS ON THE LOCAL STRUCTURE AND THE EPR PARAMETERS FORCu2+-DOPEDGaN

Wei, Lei; Wu, Shao-Yi; Wang, Hui; Wang, Xuefeng

doi:10.1142/s0217984908016431

Cited by 39 publications

(24 citation statements)

References 24 publications

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“…The calculated Dq for ZnO : Cu 2þ is in agreement with the observed value (%572 cm À1 ) obtained from optical spectra [31], while that for GaN : Cu 2þ is consistent with the estimated value (%740 cm À1 ) from an empirical relationship [11]. Thus, they are appropriate.…”

Section: Discussionsupporting

confidence: 86%

“…given by Wu et al [10,11] for both systems are negative. However, in the original experimental results, the signs of A == and A ?…”

Section: Discussionmentioning

confidence: 65%

“…the one-SO-parameter model). Recently, Wu et al [10,11] studied these SH parameters using the first-order perturbation formulae within the 2 T 2 term, based on a two-SO-parameter model derived by them, in which, not only the contribution due to the SO parameter of central d 9 ion (as in [8,9]), but also that of ligand ion, via a covalence effect, are included. However, there are some weaknesses in these formulae.…”

Section: Introductionmentioning

confidence: 99%

“…However, there are some weaknesses in these formulae. (i) According to the one-electron wave functions t , e (where t or e denotes the irreducible representation t 2 or e of the T d group) and the expressions of the SO parameter 0 and orbital reduction factor k 0 given by them [16,11], the first-order perturbation formulae within the 2 T 2 term can not include the parameters 0 and k 0 . This is because only the parameters and k are related to the interaction within the t 2 states, whereas 0 and k 0 are related to the interaction between the t 2 and e states [12,13].…”

Section: Introductionmentioning

confidence: 99%

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Theoretical calculations of spin-Hamiltonian parameters and defect structures for Cu²⁺in trigonally-distorted tetrahedral sites of ZnO and GaN crystals

Zheng

Yang

2009

Philosophical Magazine

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The spin-Hamiltonian (SH) parameters (g factors g == , g ? and hyperfine structure constants 63 A == , 63 A ? , 65 A == , 65 A ? ) for Cu 2þ ions in the trigonally-distorted tetrahedral sites of ZnO and GaN crystals are calculated from a complete diagonalization (of energy matrix) method (CDM) based on a two spin-orbit parameter model for d 9 ions in trigonal symmetry. In the method, the Zeeman and hyperfine interaction terms are added to the Hamiltonian in the conventional CDM. The calculated results are in good agreement with the experimental values. The calculated SH parameters are also compared with those using the traditional diagonalization method or perturbation method only within the 2 T 2 term. It appears that, for exact calculations of SH parameters of d 9 ions in trigonal tetrahedral clusters in crystals, the present CDM is preferable to the traditional diagonalization method or perturbation method within the 2 T 2 term. The local structures of Cu 2þ centers (which differ from the corresponding structure in the host crystal) in ZnO : Cu 2þ and GaN : Cu 2þ are obtained from the calculations. The results are discussed.

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Section: Discussionsupporting

confidence: 86%

“…given by Wu et al [10,11] for both systems are negative. However, in the original experimental results, the signs of A == and A ?…”

Section: Discussionmentioning

confidence: 65%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Theoretical calculations of spin-Hamiltonian parameters and defect structures for Cu²⁺in trigonally-distorted tetrahedral sites of ZnO and GaN crystals

Zheng

Yang

2009

Philosophical Magazine

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“…In addition, the following approximation relationships are satisfied for the antibonding orbitals [34]:…”

Section: Calculationsmentioning

confidence: 99%

Investigations of the spin Hamiltonian parameters for the cubic Mn²⁺ centers in ZnX (X = S, Se, Te) and CdTe

Wang

et al. 2010

Can. J. Phys.

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The spin Hamiltonian parameters (g factors and the hyperfine structure constants) for the cubic Mn 2+ centers in ZnX (X = S, Se, Te) and CdTe are investigated theoretically using the perturbation formulas of these parameters for a tetrahedral 3d 5 cluster containing both the crystal-field and charge-transfer contributions. The relevant molecular orbital coefficients are uniformly determined from the cluster approach, and the calculated spin Hamiltonian parameters are in good agreement with the observed values. The g-shifts of the g factors related to the pure spin value gs (& 2.0023) arising from the charge transfer contributions are opposite (positive) in sign and much larger in magnitude than those from the crystal field contributions. On the other hand, the contributions from the charge-transfer mechanism to the hyperfine structure constants are the same in sign and about 20%-30% in magnitude of those from the crystal-field mechanism. The importance of the charge transfer contributions increases significantly with the increase of the covalency and the spin-orbit coupling coefficient of the ligand, i.e., S 2-< Se 2-< Te 2-.Résumé : Nous faisons une étude théorique des paramètres du Hamiltonien de spin (les facteurs g et les constantes de structure hyperfine) pour les centres Mn +2 cubiques dans ZnX (X = S, Se, Te) et CdTe, en utilisant les formules de perturbation de ces paramètres pour un amas (cluster) tétraèdre 3d 5 , contenant les contributions du champ du cristal et de transfert de charge. Les coefficients orbitaux moléculaires pertinents sont déterminés uniformément à partir de l'approche en amas et les paramètres calculés du Hamiltonien de spin sont en bon accord avec les valeurs observées. Les déplacements g des facteurs reliés à la valeur de spin pur g s ( = 2,0023) causés par les contributions de transfert de charge sont de signe opposé (positif) et d'amplitude beaucoup plus grande que ceux causés par les contributions du cristal. D'autre part, les contributions à la structure hyperfine provenant du mécanisme de transfert de charge sont de même signe et d'amplitude correspondant à 20-30 % de celles causées par les mécanismes cristallins. L'importance des contributions dues au transfert de charge croît significativement avec la covalence du coefficient du couplage de spin-orbite du ligand, c.-à-d. S 2 < Se 2

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Analysis on the local structures for 3d¹ impurities (Ti³⁺ and V⁴⁺) in KTiPO₄

Ding

Zhang

et al. 2017

Magnetic Reson in Chemistry

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Ti2 sites, respectively, in view of the Jahn-Teller effect. The above local orthorhombic distortion parameters in the impurity centres are found to be more significant than the host Ti1 and Ti2 sites in pure KTiOPO 4 .The sequences (C 1 > C 2 > C 3 ) of the local orthorhombic distortion parameters ρ and τ are in accordance with those of the axial and perpendicular anisotropiesΔg and δg of g factors, respectively.

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INVESTIGATIONS ON THE LOCAL STRUCTURE AND THE EPR PARAMETERS FORCu²⁺-DOPEDGaN

Cited by 39 publications

References 24 publications

Theoretical calculations of spin-Hamiltonian parameters and defect structures for Cu²⁺in trigonally-distorted tetrahedral sites of ZnO and GaN crystals

Theoretical calculations of spin-Hamiltonian parameters and defect structures for Cu²⁺in trigonally-distorted tetrahedral sites of ZnO and GaN crystals

Investigations of the spin Hamiltonian parameters for the cubic Mn²⁺ centers in ZnX (X = S, Se, Te) and CdTe

Analysis on the local structures for 3d¹ impurities (Ti³⁺ and V⁴⁺) in KTiPO₄

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INVESTIGATIONS ON THE LOCAL STRUCTURE AND THE EPR PARAMETERS FORCu2+-DOPEDGaN

Cited by 39 publications

References 24 publications

Theoretical calculations of spin-Hamiltonian parameters and defect structures for Cu2+in trigonally-distorted tetrahedral sites of ZnO and GaN crystals

Theoretical calculations of spin-Hamiltonian parameters and defect structures for Cu2+in trigonally-distorted tetrahedral sites of ZnO and GaN crystals

Investigations of the spin Hamiltonian parameters for the cubic Mn2+ centers in ZnX (X = S, Se, Te) and CdTe

Analysis on the local structures for 3d1 impurities (Ti3+ and V4+) in KTiPO4

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INVESTIGATIONS ON THE LOCAL STRUCTURE AND THE EPR PARAMETERS FORCu²⁺-DOPEDGaN

Theoretical calculations of spin-Hamiltonian parameters and defect structures for Cu²⁺in trigonally-distorted tetrahedral sites of ZnO and GaN crystals

Theoretical calculations of spin-Hamiltonian parameters and defect structures for Cu²⁺in trigonally-distorted tetrahedral sites of ZnO and GaN crystals

Investigations of the spin Hamiltonian parameters for the cubic Mn²⁺ centers in ZnX (X = S, Se, Te) and CdTe

Analysis on the local structures for 3d¹ impurities (Ti³⁺ and V⁴⁺) in KTiPO₄