Tetragonal Distortion of Structural Defects in Cr3+Doped in Several Perovskites Calculated from the EPR and Optical Data: A Complete Energy Matrix Study

2008 ◽  
Vol 112 (31) ◽  
pp. 7280-7285 ◽  
Author(s):  
Ai-Jie Mao ◽  
Xiao-Yu Kuang
Keyword(s):  
Tetragonal Distortion ◽  
Structural Defects ◽  
Optical Data ◽  
Energy Matrix ◽  
Complete Energy Matrix

Theoretical Study of Energy Levels Splitting of Praseodymium-Doped Trichloride

2013 ◽  
Vol 774-776 ◽  
pp. 992-995
Author(s):  
Mei Ling Duan ◽  
Jin Hong Li ◽  
Xiao Feng Yang
Keyword(s):  
Rare Earth ◽  
Crystal Field ◽  
Ionic Radius ◽  
Theoretical Study ◽  
Energy Levels ◽  
Rare Earth Ions ◽  
Energy Matrix ◽  
Irreducible Tensor ◽  
Crystal Field Parameters ◽  
Complete Energy Matrix

A 91×91 complete energy matrix of 4f2configuration ion Pr3+in triagonal crystal fieldC3hhas been constructed based upon the combination of Racahs irreducible tensor with Slaters wavefunctions. Thus, the Stark energy levels of Pr3+in trichlorides LaCl3have been calculated. The calculation result shows that the complete energy matrix method is effective to analyze the energy levels splitting of the doped entity by rare earth ions. We also know that the consideration to the sixth-order crystal field parameters is indispensable and the ionic radius of the replaced ion will play an important role in the energy levels splitting of the doped systems.

Theoretical Investigation of Energy Levels Splitting of CsCdBr3:Pr3+ Crystal

2011 ◽  
Vol 418-420 ◽  
pp. 665-669
Author(s):  
Mei Ling Duan ◽  
Xiao Feng Yang ◽  
Jin Hong Li
Keyword(s):  
Crystal Field ◽  
Energy State ◽  
Energy Levels ◽  
Energy Matrix ◽  
Host Crystal ◽  
State Information ◽  
Experimental Values ◽  
Crystal Field Parameters ◽  
Complete Energy Matrix ◽  
Good Agreement

Based upon the single electron energy state information and the combination of Racah’s group-theoretical consideration with Slater’s wavefunctions, the 91×91 complete energy matrix of 4f2 configuration ion Pr3+ in C3v crystal field has been constructed. The calculated Stark energy levels of CsCdBr3:Pr3+ present a good agreement with the experimental values, which implies that the complete energy matrix method can be received as a recommendable tool to perform a theoretical analysis to the doped crystal. Besides, the influence of Pr3+ ions on the energy levels splitting of the host crystal CsCdBr3 has been compared with two doped trichlorides by Pr3+ ions, which indicates that the sixth order crystal field parameters play an indispensable role in splitting the energy levels.

Zur Elektronenstruktur metallorganischer Komplexe der f-Elemente, IV Zuordnung der Absorptionsbanden im Raumtemperatur-Absorptionsspektrum von Tris-(cyclopentadienyl)-uran(IV)-tetrahydroborat / The Electronic Structure of Organometallic Complexes Involving f-Electrons, IV Assignment of the Absorption Bands in the Room Temperature Absorption Spectrum of Tris-(cyclopentadienide)-uran(IV)-borohydride

1976 ◽  
Vol 31 (6) ◽  
pp. 769-773 ◽  
Author(s):  
H.-D. Ambergeb ◽  
G. R. Sienel
Keyword(s):  
Absorption Spectrum ◽  
Electronic Structure ◽  
Room Temperature ◽  
Organometallic Complexes ◽  
Energy Matrix ◽  
Absorption Bands ◽  
Complete Energy Matrix ◽  
Room Temperature Absorption Spectrum ◽  
Good Agreement

The bands of the room temperature absorption spectrum of (C5H5)3U(IV)BH4 have been identified on the basis of the complete energy matrix of the tetrahedral f2-system. Using the parameter set: F2 = 181, F4 = 33.5, F6 = 3.8, ζ5f = 1815, B4° = —495 and B6° = —292 cm-1 a good agreement between observed and calculated signals has been achieved.

Correlation between Zero-Field Splitting and Site Distortions of Cr 3+ Ions in NH 4 Cl:Cr 3+ System: a Complete Energy Matrix Study

2009 ◽  
Vol 26 (5) ◽  
pp. 057102 ◽  
Author(s):  
Gao Ming-Liang ◽  
Kuang Xiao-Yu ◽  
Zhao Ya-Ru ◽  
Qi Lin ◽  
Li Yan-Fang
Keyword(s):  
Zero Field ◽  
Energy Matrix ◽  
Zero Field Splitting ◽  
Field Splitting ◽  
System A ◽  
Complete Energy Matrix

The Local Structure Distortion of Chromium-Phosphorus Clusters as Cr2+ Impurity in InP Semiconductors

2006 ◽  
Vol 61 (7-8) ◽  
pp. 371-374
Author(s):  
Xiao-Ming Tan ◽  
Xiao-Yu Kuang ◽  
Kang-Wei Zhou ◽  
Cheng Lu ◽  
Qin-Sheng Zhu
Keyword(s):  
Local Structure ◽  
Tetragonal Symmetry ◽  
Zero Field ◽  
Energy Matrix ◽  
Zero Field Splitting ◽  
Field Splitting ◽  
Jahn Teller ◽  
Phosphorus Clusters ◽  
Complete Energy Matrix ◽  
Distortion Parameters

By diagonalizing the complete energy matrix of a d4 configuration ion in tetragonal symmetry, the zero-field-splitting parameters a, D and F of InP:Cr2+ have been studied. The local structure distortion parameters ΔR = 0.08 Å and Δθ = 1.01◦ were estimated. They show an expansion distortion around Cr2+ in the InP semiconductor. The Jahn-Teller energy EJT is found to be about 413 cm−1, which agrees well with the experiment. - PACS numbers: 75.10.Dg; 76.30.-v

Comparative analysis of energy-level splitting of Pr 3+ doped in LiYF 4 and LiBiF 4 crystals: a complete energy matrix calculation

2011 ◽  
Vol 20 (1) ◽  
pp. 013102 ◽  
Author(s):  
Mei-Ling Duan ◽  
Xiao-Yu Kuang ◽  
Cai-Xia Zhang ◽  
Rui-Peng Chai
Keyword(s):  
Comparative Analysis ◽  
Energy Level ◽  
Energy Matrix ◽  
Level Splitting ◽  
Complete Energy Matrix ◽  
Matrix Calculation

Investigation of the EPR Parameters and Defect Structure of Ni2+ Ions in RbMgF3 Crystals

2007 ◽  
Vol 62 (3-4) ◽  
pp. 221-223
Author(s):  
Tai-Hong Chen ◽  
Wen-Lin Feng ◽  
Jin-Ping Zhang
Keyword(s):  
Defect Structure ◽  
Defect Structures ◽  
Superposition Model ◽  
Energy Matrix ◽  
Paramagnetic Resonance ◽  
Epr Parameters ◽  
Matrix Diagonalization ◽  
Complete Energy Matrix ◽  
Electron Paramagnetic ◽  
61.72 Bb

By means of the complete energy matrix diagonalization procedure of 3d2/3d8 ions in trigonal symmetry and using the superposition model, the electron paramagnetic resonance (EPR) parameters for Ni2+ ions in RbMgF3 crystals with C3v and D3d symmetry are studied. From the investigation, the defect structures of these paramagnetic impurity centers are obtained and the EPR parameters are explained reasonably. - PACS numbers: 76.30.Fc, 61.72.Bb, 71.70.Ch

Local Structure Determination of Tetragonal Cr2+ Center in CdS Semiconductor

2009 ◽  
Vol 64 (7-8) ◽  
pp. 507-510
Author(s):  
Xiao-Ming Tan ◽  
Xiao-Yu Kuang ◽  
Kang-Wei Zhou
Keyword(s):  
Local Structure ◽  
Strong Field ◽  
Lattice Structure ◽  
Ligand Field ◽  
Energy Matrix ◽  
Field Representation ◽  
Local Lattice ◽  
Epr Parameters ◽  
Complete Energy Matrix ◽  
Distortion Parameters

AbstractRecently, many studies for the local structure of 3d5 ions in octahedrally coordinated compounds are made by simulating the EPR parameters on the basis of the complete energy matrix. However, for the 3d4 ions in tetrahedrally coordinated compounds, the studies are relatively fewer. In this work, by diagonalizing the complete energy matrix for a d4 configuration in a tetragonal ligand-field within a strong-field representation, the local structure around Cr2+ in CdS crystal is studied. Our results show that there exists a compression distortion in the local lattice structure. From our calculations, the distortion parameters ΔR = −0.022 A° and Δθ = −1.410° are obtained.

Energy-Level Splitting of Cs2NaYCl6 Crystal Doped with Praeseodymium

2013 ◽  
Vol 634-638 ◽  
pp. 11-14
Author(s):  
Mei Ling Duan ◽  
Jin Hong Li ◽  
Xiao Feng Yang
Keyword(s):  
Theoretical Analysis ◽  
Energy Level ◽  
Theoretical Consideration ◽  
Matrix Method ◽  
Energy Levels ◽  
Energy Matrix ◽  
Cubic Crystal ◽  
Experimental Values ◽  
Complete Energy Matrix ◽  
Good Agreement

The 91×91 complete energy matrix of 4f2 configuration ion praeseodymium in octahedral cubic crystal field has been constructed based upon the combination of Racah’s group-theoretical consideration with Slater’s wavefunctions. The energy levels of praseodymium (Pr3+) in hexachloride elpasolite crystals Cs2NaYCl6 have been calculated. The calculated results display a good agreement with the experimental values, which implies that the complete energy matrix method can be received as a recommendable tool to perform a theoretical analysis to the doped crystal.

Investigation of the Local Geometry and EPR Parameters of V3+ and Cr4+ Centers in Al2O3 Crystals

2006 ◽  
Vol 61 (12) ◽  
pp. 691-694 ◽  
Author(s):  
Wen-Lin Feng ◽  
Xiao-Xuan Wu ◽  
Fang Wang ◽  
Wen-Chen Zheng
Keyword(s):  
Repulsive Force ◽  
Local Geometry ◽  
Zero Field ◽  
Superposition Model ◽  
Energy Matrix ◽  
Zero Field Splitting ◽  
Local Structures ◽  
Epr Parameters ◽  
Impurity Centers ◽  
Complete Energy Matrix

The EPR parameters (zero-field splitting D and g factors g||, g⊥) of 3d2 V3+ and Cr4+ centers in Al2O3 crystals are calculated by using the diagonalization of the complete energy matrix for 3d2 ions in trigonal symmetry. The crystalfield parameters are estimated for the superposition model related to the local geometry (or structure) of the impurity centers. From the calculations, the EPR parameters for both impurity centers are explained and the local structures (characterizedby the impurity displacement Δz along the C3 axis and the displacement Δx of O2− ions in the oxygen triangle between the impurity and the vacant oxygen octahedron along the x-axis, resulting from the electrostatic repulsive force and the electronic cloud overlap) of these impurity centers are estimated. The results are discussed.

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