Theoretical investigations of substitution site and local structure distortion for tetragonal Cr2+ ion in AgGaSe2:Cr2+ compound

Tan, Xiaoming; Kang-Wei, Zhou

doi:10.1016/j.mseb.2013.11.026

Cited by 2 publications

(1 citation statement)

References 27 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Therefore, simulation of the EPR spectra of materials with transition-metal dopants would be helpful to understand their properties. [12][13][14][15] As is well known, EPR experiments have been carried out for Cr 2+ doped in ZnSe semiconductors by Wit et al [16] and Vallin et al [17] They have obtained, respectively, |a| = 0.024 cm −1 and D = −2.48 cm −1 . However, F has been assumed to be zero in their analysis.…”

Section: Introductionmentioning

confidence: 99%

Zero-field splitting parameters and local structures for tetragonal Cr ²⁺ centers in Cr ²⁺ -doped ZnSe semiconductors

Lu¹,

Kuang²,

Li³

et al. 2014

Chinese Phys. B

View full text Add to dashboard Cite

The inter-relation between zero-field splitting (ZFS) parameters and local lattice structures of the (CrSe 4 ) 6− clusters in ZnSe semiconductors has been established by using the complete diagonalization (of the energy matrix) method. On the basis of this, the local lattice distortions, the ZFS parameters D, a, F and the optical spectrum for Cr 2+ ions doped into ZnSe are theoretically investigated, and the contributions of the spin singlets have been taken into account. The calculated ZFS parameters are in good agreement with the experimental values. From our calculations, the tetragonal distortion parameters ∆R = 0.091 Å and ∆θ = 4.28 • of Cr 2+ in ZnSe are acquired, and the results suggest that there exists a tetragonal expansion distortion for the local lattice structure of (CrSe 4 ) 6− clusters in ZnSe crystals. The influence of the spin singlets on ZFS parameters is also discussed, indicating that the contributions to ZFS parameters a and F cannot be ignored.

show abstract

Section: Introductionmentioning

confidence: 99%

Zero-field splitting parameters and local structures for tetragonal Cr ²⁺ centers in Cr ²⁺ -doped ZnSe semiconductors

Lu¹,

Kuang²,

Li³

et al. 2014

Chinese Phys. B

View full text Add to dashboard Cite

show abstract

Effects of fine structure of absorption spectrum and spin-singlet on zero-field-splitting parameters for BaCrSi4O10 and AgGaSe2:Cr2+

谭晓明¹,

赵刚²,

张迪³

2016

Acta Phys. Sin.

View full text Add to dashboard Cite

The compounds doped with or containing Cr2+ ions are extensively used as optoelectronic and nonlinear optical materials, because they have special optical, magnetic and electric properties. These properties are very closely related to the absorption spectra and zero-field-splitting. The studies of the absorption spectra and zero-field-splitting are very important for realizing the doped microscopic mechanism and understanding the interaction between impurity ions and host crystals, and they may be useful to material designers. The concept of the standard basis adapted to the double group chain is adopted in the strong-field scheme by the crystal field theory. This concept emphasizes the standardization of the basis of the whole 3d4 configuration space including all spin states. Thus, the basis functions can be constructed according to each irreducible representation of the double group and each basis function has a certain expression. Each standard basis adapted to the double group chain can be built from the former by a linear transformation, which forms a basis chain. Thus, the complete energy matrix including spin singlet is constructed for Cr2+ ion in tetragonal symmetry environment in the strong-field-representation by the crystal field theory. The fine structures of absorption spectra and the spin-singlet contributions to zero-field-splitting parameters for BaCrSi4O10 and AgGaSe2:Cr2+ are studied by diagonalizing the complete energy matrix. The fine structures for the two systems and the zero-field-splitting parameters for BaCrSi4O10 are given theoretically for the first time. The fine structures are assigned by the irreducible representation of the group. The results show that the spin-singlet contribution to D is negligible, but the contributions to a and F are important. The contributions arise from the interaction of the spin quintuplets with both spin triplets and spin singlets via spin-orbit coupling. However, the selection rule of spin-orbit coupling shows that the spin singlets do not affect the quintuplets directly but indirectly via the spin triplets. Thus, all spin states should be considered to obtain more accurate zero-field-splitting values.

show abstract

Theoretical investigations of substitution site and local structure distortion for tetragonal Cr2+ ion in AgGaSe2:Cr2+ compound

Cited by 2 publications

References 27 publications

Zero-field splitting parameters and local structures for tetragonal Cr ²⁺ centers in Cr ²⁺ -doped ZnSe semiconductors

Zero-field splitting parameters and local structures for tetragonal Cr ²⁺ centers in Cr ²⁺ -doped ZnSe semiconductors

Effects of fine structure of absorption spectrum and spin-singlet on zero-field-splitting parameters for BaCrSi4O10 and AgGaSe2:Cr2+

Contact Info

Product

Resources

About

Theoretical investigations of substitution site and local structure distortion for tetragonal Cr2+ ion in AgGaSe2:Cr2+ compound

Cited by 2 publications

References 27 publications

Zero-field splitting parameters and local structures for tetragonal Cr 2+ centers in Cr 2+ -doped ZnSe semiconductors

Zero-field splitting parameters and local structures for tetragonal Cr 2+ centers in Cr 2+ -doped ZnSe semiconductors

Effects of fine structure of absorption spectrum and spin-singlet on zero-field-splitting parameters for BaCrSi4O10 and AgGaSe2:Cr2+

Contact Info

Product

Resources

About

Zero-field splitting parameters and local structures for tetragonal Cr ²⁺ centers in Cr ²⁺ -doped ZnSe semiconductors

Zero-field splitting parameters and local structures for tetragonal Cr ²⁺ centers in Cr ²⁺ -doped ZnSe semiconductors