Theoretical studies of the local structure and spin Hamiltonian parameters for Rh2+:ZnWO4

2014 ◽  
Vol 451 ◽  
pp. 80-83 ◽  
Author(s):  
Chang-Chun Ding ◽  
Shao-Yi Wu ◽  
Min-Quan Kuang ◽  
Yong-Kun Cheng ◽  
Li-Juan Zhang
Keyword(s):  
Local Structure ◽  
Theoretical Studies ◽  
Spin Hamiltonian ◽  
Hamiltonian Parameters

Theoretical studies of the spin Hamiltonian parameters and the local structure for the orthorhombic V4+ in CaYAlO4

2008 ◽  
Vol 245 (6) ◽  
pp. 1191-1195 ◽  
Author(s):  
Chuan-Ji Fu ◽  
Shao-Yi Wu ◽  
Li-Hua Wei ◽  
Zhi-Hong Zhang ◽  
Yue-Xia Hu
Keyword(s):  
Local Structure ◽  
Theoretical Studies ◽  
Spin Hamiltonian ◽  
Hamiltonian Parameters

Theoretical studies on the Spin Hamiltonian parameters and the local structure for Cu2+ in rutile

2020 ◽  
Vol 827 ◽  
pp. 154294
Author(s):  
Hua-Ming Zhang ◽  
Ya-Dong Li ◽  
Bao-Jin Chen ◽  
Cui-Di Feng ◽  
Yan-Jun Fu
Keyword(s):  
Local Structure ◽  
Theoretical Studies ◽  
Spin Hamiltonian ◽  
Hamiltonian Parameters

THEORETICAL STUDIES OF THE SPIN HAMILTONIAN PARAMETERS AND LOCAL STRUCTURE FOR THE TETRAGONAL Rh2+ CENTER IN RHOMBOHEDRAL BaTiO3

2009 ◽  
Vol 23 (17) ◽  
pp. 2115-2122 ◽  
Author(s):  
HUA-MING ZHANG ◽  
SHAO-YI WU ◽  
XUE-FENG WANG ◽  
YUE-XIA HU
Keyword(s):  
Local Structure ◽  
Relative Elongation ◽  
Experimental Results ◽  
Teller Effect ◽  
Theoretical Studies ◽  
Spin Hamiltonian ◽  
Jahn Teller ◽  
Jahn Teller Effect ◽  
Hamiltonian Parameters ◽  
Good Agreement

The spin Hamiltonian parameters and local structure for the tetragonal Rh 2+ center in rhombohedral BaTiO 3 are theoretically studied from the perturbation formulas of these parameters for a 4d 7 ion with low spin (S=1/2) in tetragonally elongated octahedra. This center is ascribed to substitutional Rh 2+ at the Ti 4+ site in BaTiO 3. The [ RhO 6]10- cluster suffers relative elongation (characterized by the elongation parameter ρ ≈ 0.9%) along the [100] axis due to the Jahn–Teller effect. The tetragonal elongation can entirely depress the slight trigonal distortion of the original Ti 4+ site in rhombohedral BaTiO 3. The calculated spin Hamiltonian parameters based on the above Jahn–Teller elongation show good agreement with the experimental results.

Theoretical Studies of the Local Structure and the Spin Hamiltonian Parameters for Ni+ in CaF2

2006 ◽  
Vol 1 (6) ◽  
pp. 650-653
Author(s):  
Ji-Zi Lin . ◽  
Shao-Yi Wu . ◽  
Qiang Fu . ◽  
Hua-Ming Zhang .
Keyword(s):  
Local Structure ◽  
Theoretical Studies ◽  
Spin Hamiltonian ◽  
Hamiltonian Parameters

scholarly journals Theoretical Studies on the Local Structure and Spin Hamiltonian Parameters for Single Cu2+Ion in BaF2

2016 ◽  
Vol 129 (6) ◽  
pp. 1173-1177
Author(s):  
J.Z. Lin ◽  
P. Xiao ◽  
Y. Zhao ◽  
B.F. Zhang ◽  
Y. Yang
Keyword(s):  
Local Structure ◽  
Theoretical Studies ◽  
Spin Hamiltonian ◽  
Hamiltonian Parameters

Theoretical studies of the spin Hamiltonian parameters for the tetragonal Rh2+centers in MgO and CaO

2009 ◽  
Vol 79 (6) ◽  
pp. 065702 ◽  
Author(s):  
Shao-Yi Wu ◽  
Hua-Ming Zhang ◽  
Yue-Xia Hu ◽  
Xue-Feng Wang
Keyword(s):  
Theoretical Studies ◽  
Spin Hamiltonian ◽  
Hamiltonian Parameters

Investigation of the Spin Hamiltonian Parameters of Yb3+ in CaWO4 Crystal

2004 ◽  
Vol 59 (12) ◽  
pp. 943-946 ◽  
Author(s):  
Hui-Ning Dong ◽  
Shao-Yi Wu
Keyword(s):  
Hyperfine Structure ◽  
Local Structure ◽  
Reasonable Agreement ◽  
Second Order ◽  
Order Perturbation ◽  
Superposition Model ◽  
Spin Hamiltonian ◽  
Structure Constants ◽  
Hamiltonian Parameters ◽  
G Factors

In this paper, the spin Hamiltonian parameters g factors g∥ and g⊥ of Yb3+ and hyperfine structure constants A∥ and A⊥ of 171Yb3+ and 173Yb3+ in CaWO4 crystal are calculated from the two-order perturbation formulae. In these formulae, the contributions of the covalence effects, the admixture between J =7/2 and J =5/2 states as well as the second-order perturbation are included. The needed crystal parameters are obtained from the superposition model and the local structure of the studied system. The calculated results are in reasonable agreement with the observed values. The results are discussed.

Studies on the Local Structure and the Spin Hamiltonian Parameters for Co2+ in CaTiO3

2008 ◽  
Vol 278 ◽  
pp. 55-62 ◽  
Author(s):  
Guang Duo Lu ◽  
Shao Yi Wu ◽  
Hua Ming Zhang ◽  
Li Hua Wei
Keyword(s):  
Local Structure ◽  
Lattice Distortion ◽  
Impurity Center ◽  
Orthorhombic Symmetry ◽  
Spin Hamiltonian ◽  
Orthorhombic Distortion ◽  
Local Lattice Distortion ◽  
Local Lattice ◽  
Crystal Field Parameters ◽  
Hamiltonian Parameters

The local structure and the spin Hamiltonian parameters g factors gi (i =x, y and z) and the hyperfine structure constants Ai for Co2+ in orthorhombic CaTiO3 are theoretically investigated from diagonalization of 6 × 6 energy matrix within the 4T1 ground state for a 3d7 ion in orthorhombic symmetry. In the calculations, the contributions from the admixtures of various J states (J=1/2, 3/2, 5/2), the ligand orbitals and spin-orbit coupling and the fourth-order orthorhombic field parameter, which were usually neglected in the previous works, are taken into account. The crystal-field parameters are determined from the superposition model in consideration of the suitable lattice distortion due to the charge and size mismatching substitution of Ti4+ by Co2+. Based on the studies, the bond lengths R1 and R2 in the xy plane are estimated to suffer the relative alternation R ≈ 5.4%, yielding more significant orthorhombic distortion in the impurity center as compared with that for the host Ti4+ site in pure crystal. The calculation results based on the above local lattice distortion show reasonable agreement with the observed values. The various contributions to the spin Hamiltonian parameters are discussed. Present studies may theoretically verify that the impurity Co2+ occupies the 6-fold coordinated Ti4+ site rather than the 12-fold coordinated Ca2+ site, associated with the enhanced orthorhombic distortion due to the mismatching substitution.

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