Theoretical studies on the SH parameters and local distortion structure of KCl:Ag2+ crystal

被引：1

作者：

Li, W. L. ^{[1
]}

Li, X. M. ^{[1
,2
]}

Feng, W. L. ^{[1
,3
,4
]}

Yang, W. J. ^{[2
]}

Tao, C. Y. ^{[1
]}

机构：

[1] Chongqing Univ, Key Lab Optoelect Technol & Syst, Minist Educ, Coll Optoelect Engn, Chongqing 400044, Peoples R China

[2] Chongqing Univ, Coll Chem & Chem Engn, Chongqing 400044, Peoples R China

[3] Chongqing Univ Technol, Dept Appl Phys, Chongqing 400054, Peoples R China

[4] Chinese Acad Sci, Int Ctr Mat Phys, Shenyang 110016, Peoples R China

来源：

PHYSICA B-CONDENSED MATTER | 2011年 / 406卷 / 01期

基金：

美国国家科学基金会;

关键词：

Crystal- and ligand-field theory; Spin-Hamiltonian (SH) parameters; Distortion structure; Ag2+; KCl; SPIN-HAMILTONIAN PARAMETERS; ATOMIC SCREENING CONSTANTS; SINGLE-CRYSTALS; PARAMAGNETIC-RESONANCE; EPR PARAMETERS; SCF FUNCTIONS; IONS; SPECTRA; FIELD; TEMPERATURE;

D O I：

10.1016/j.physb.2010.10.014

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

Complete diagonalization of the energy matrix and high order perturbation formulae of spin-Hamiltonian (SH) parameters possessing D-4h symmetry for the 4d(9) ion based on the crystal- and ligand-field theory in tetragonal symmetry are expressed and applied to the study of local distortion structure of the KCl:Ag2+ crystal. The calculated results agree well with experimental findings. Both complete diagonalization of energy matrix and high order perturbation approach are appropriate for the investigations of SH parameters of 4d9 ions in tetragonal crystals. Tetragonal distortion due to the Jahn-Teller effect for the tetragonal Ag2+ center at the K+ site of KCl crystal is also acquired from the calculations. (C) 2010 Elsevier B.V. All rights reserved.

引用

页码：56 / 58

页数：3

共 50 条

[31] Impact of structure on the vibrational properties of Ag8SnSe6 crystal: Experimental and theoretical studies
Kashuba A.I.
Andriyevsky B.
Semkiv I.V.
Bychto L.
Petrus R.Y.
Maliński M.
Ilchuk H.A.
Chrobak Ł.
Piasecki M.
Optical Materials: X, 2022, 15
[32] Local structure distortion and the spin-Hamiltonian parameters for Fe3+-doped ZnGa2O4 crystal materials
Yang Zi-Yuan
ACTA PHYSICA SINICA, 2014, 63 (17)
[33] Theoretical Studies of ESR Parameters and Local Lattice Structure of the Vanadate-Lithium-Borate Glasses
Feng, W. L.
Zhao, M. F.
Li, T.
Zhang, X. H.
Xue, J. Y.
ACTA PHYSICA POLONICA A, 2012, 122 (01) : 167 - 169
[34] Theoretical analysis of EPR parameters and local structure for Fe3+ ion in cadmium chloride crystal
Cheng, Lu
Yu, Kuang Xiao
Wei, Zhou Kang
SOLID STATE COMMUNICATIONS, 2008, 145 (11-12) : 565 - 570
[35] Theoretical investigations of the local structure and the EPR parameters of Mn4+ in LiF:U:Mn crystal
Wu, SY
Wei, WH
Dong, HN
ZEITSCHRIFT FUR NATURFORSCHUNG SECTION A-A JOURNAL OF PHYSICAL SCIENCES, 2003, 58 (12): : 672 - 676
[36] Theoretical Investigations of the Local Structure Distortion and EPR Parameter for Ni2+-doped Perovskite Fluorides
Cao, Xi-min
Kuang, Xiao-yu
Li, Cheng-gang
Chai, Rui-peng
CHINESE JOURNAL OF CHEMICAL PHYSICS, 2011, 24 (02) : 167 - 172
[37] Theoretical investigations on the spin Hamiltonian parameters and the local structure for Rh2+ in rutile
Zhang, S. X.
Wu, S. Y.
Xu, P.
Li, L. L.
CANADIAN JOURNAL OF PHYSICS, 2010, 88 (01) : 49 - 53
[38] THEORETICAL STUDIES OF THE SPIN HAMILTONIAN PARAMETERS AND LOCAL STRUCTURE FOR THE TETRAGONAL Rh2+ CENTER IN RHOMBOHEDRAL BaTiO3
Zhang, Hua-Ming
Wu, Shao-Yi
Wang, Xue-Feng
Hu, Yue-Xia
MODERN PHYSICS LETTERS B, 2009, 23 (17): : 2115 - 2122
[39] Theoretical studies of the local structure and the epr parameters for tetragonal Cu2+ center in mixed alkali cadmium phosphate glasses
Lin, J. Z.
Zhang, B. F.
Yang, Y.
Xiao, P.
Zhao, Y.
REVISTA MEXICANA DE FISICA, 2016, 62 (04) : 325 - 329
[40] ELECTRON-SPIN RESONANCE STUDIES OF AG2+ ION PRODUCED IN AG-X ZEOLITE BY GAMMA-IRRADIATION
KANZAKI, N
YASUMORI, I
JOURNAL OF PHYSICAL CHEMISTRY, 1978, 82 (21): : 2351 - 2352

← 1 2 3 4 5 →