首页 > 论文 > 光子学报 > 46卷 > 6期(pp:616007--1)

晶体C3H7NO2∶VO2+的自旋哈密顿参数及局域结构

Spin Hamilonian Parameters and Local Structure of C3H7NO2∶VO2+Crystals

  • 摘要
  • 论文信息
  • 参考文献
  • 被引情况
  • PDF全文
分享:

摘要

在晶体场理论(CF机制)和电荷转移机制(CT机制)的基础上,结合双自旋-轨道耦合参量模型、自旋哈密顿量的高阶微扰公式及晶场能量公式计算得到C3H7NO2∶VO2+ 晶体的自旋哈密顿量(EPR参量)和吸收光谱,及电荷转移跃迁能级.对比只采用CF机制和采用双重机制下的计算结果,发现高价钒离子(V4+)掺杂在C3H7NO2晶体中的CT机制对于其EPR参量的影响不能忽略.

Abstract

Based on the crystal field theory (CF mechanism) and the charge transfer mechanism (CT mechanism), the spin Hamilonian parameters (EPR parameters), the optical absorption spectrum and the charge transfer transition energy levels of C3H7NO2∶VO2+ crystal are calculated by the double spin orbit coupling parameter model, the high-order perturbation formulas of spin Hamiltonian parameters and the crystal field energy formulas. The results calculated by using the CF mechanism and the results calculated by using the double mechanism are compared. It is found that the contribution of the CT mechanism to the C3H7NO2 crystal doped with high valence vanadium ion (V4+) could not be ignored, when calculating EPR parameters of this crystal.

投稿润色
补充资料

中图分类号:O737

DOI:10.3788/gzxb20174606.0616007

基金项目:国家自然科学基金(No.11074179)资助

收稿日期:2016-12-15

修改稿日期:2017-03-20

网络出版日期:--

作者单位    点击查看

王宁:四川师范大学 物理与电子工程学院,成都 610101
谢林华:四川师范大学 物理与电子工程学院,成都 610101

联系人作者:王宁(410137474@qq.com)

备注:王宁(1990-),男,硕士研究生,主要研究方向为凝聚态物质的光学和磁学.

【1】FENG Wen-lin, WU Ying, CHEN Jia-jun. Theoretical investigation of EPR spectra and optical absorption spectra for Zn(antipyrine)2(NO3)2∶VO2+crystal[J]. Acta Optica Sinica, 2007,27(6):1067-1070.
冯文林,吴英,谌家军. 晶体Zn(antipyrine)2(NO3)2∶VO2+的 EPR 谱及吸收光谱的理论研究[J]. 光学学报, 2007,27(6): 1067-1070.

【2】FU Wen-biao, ZHAO Xiang-sun, JIANG Zhong-hong. Study on EPR of Fe3+and Cr3+ions in aluminum-silica glasses[J]. Acta Optica Sinica, 1984,4(11):1029-1034.
傅文标,赵祥书,姜中宏. 铝硅玻璃中Fe3+、Cr3+的EPR研究[J]. 光学学报, 1984,4(11):1029-1034.

【3】WANG Lin-juan, CAI Da-feng, WU Ying. Theoretical studies on absorption spectra and EPR parameters of ZPPH:VO2+crystal[J]. Journal of Synthetic Crystals, 2009, 38(5):1207-1210.
王利娟,蔡达锋,吴英. ZPPH晶体中掺杂VO2+的吸收光谱与EPR参量的理论研究[J]. 人工晶体学报, 2009,38(5):1207- 1210.

【4】FENG Wen-lin, WU Ying, DENG Li-cheng,et al. Investigation of EPR spectra and local structure for VO2+in (NH4)2C4O6∶VO2+ crystal[J]. Journal of Synthetic Crystals, 2006, 35(6):1368-1371.
冯文林,谌家军,邓丽城,等. 晶体(NH4)2C4O6∶VO2+的EPR参量及局域结构的研究[J]. 人工晶体学报, 2006,35(6):1368- 1371.

【5】YANG ZI-yuan. An investigation for the EPR parameters and the substitution site of cr3+ impurities in LiTaO3∶VO2+ crystal[J]. Journal of Synthetic Crystals, 1998,27(4):315-59.
杨子元. LiTaO3+∶Cr3+晶体中Cr3+ 离子占位及其 EPR参量的理论研究[J]. 人工晶体学报, 1998,27(4):315-59.

【6】BIYIK R. EPR and optical absorption studies of VO2+doped l-alanine (C3H7NO2) single crystals[J]. Physica B Condensed Matter, 2009,404(20):3483-3486.

【7】WEI Qing. Investigations of the EPR and optical spectra for VO2+in C3H7NO2powders[J]. Acta Physica Polonica, 2010, 117(6):962-964.

【8】XIE Lin-hua, ZHAO Guo-ping, MIN Qiu, et al. Study of the electron paramagnetic resonance spectra of vanadyl doped zinc phosphate glass[J]. Physica B Condensed Matter, 2010,405(405):2213-2215.

【9】XIE Lin-hua. Ligand-field treatment for the optical and electron paramagnetic resonance spectra of ZnO:V3+[J]. Spectrochimica Acta Part A Molecular & Biomolecular Spectroscopy, 2008,71(3):993-995.

【10】XIE Lin-hua, ZHAO Guo-ping, MIN Qiu, et al. Study of the electron paramagnetic resonance spectra of Zn(antipyrine)2(NO3)2∶VO2+[J]. Journal of Magnetism & Magnetic Materials, 2010,322(15): 2184-2186.

【11】XIE Lin-hua, YEUNG Yau-yuen. Study of the defect structure and crystal-field parameters of α-Al2O3∶Yb3+[J]. Applied Magnetic Resonance, 2013,44(8): 917-925.

【12】ZHENG Wen-chen, YANG Wei-qing, MEI Yang, et al. Theoretical calculations of the spin-hamiltonian parameters from a two-mechanism model for Cr5+ ions in MVO3 (M=Li,Na,K,Rb) crystals[J]. Molecular Physics, 2009,107(21):2245-2249.

【13】MEI Yang, WU Xiao-xuan, ZHENG Wen-chen, et al. Investigations of the g factors and optical spectral band positions for Cr5+ , in Sr2(VO4)Cl crystal[J]. Optik - International Journal for Light and Electron Optics, 2013,124(22): 5851-5853.

【14】MEI Yang, PENG Ren-ming, WEI Cheng-fu, et al. Calculations of the optical and EPR spectral data for cr3+ ion in Y3GaO2 crystal from the complete diagonalisation method[J]. Molecular Physics, 2015,113(12):1-4.

【15】ZHU Lian-xuan, WANG Ming-jie. Investigations of g-Factor for Ti3+, V4+ and Cr5+ in anatase[J]. Dalton Transactions, 2013, 42(46):16289-16292.

【16】ATANASOV M, BRUNOLD T C, GUDEL H U, et al. Charge-transfer spectra and bonding in tetrahedral Mnvi, Crv, and VIV and Mnvii, Crvi, and VV Oxo anions[J]. Inorganic Chemistry, 1998,37(18):4589-4602.

【17】ZHENG Wen-chen , WU Shao-yi. Local structure and local compressibilities around Co2+ impurity in ZnSiF6·6H2O crystal determined from electron paramagnetic resonance data[J]. Spectrochimica Acta Part A Molecular & Biomolecular Spectroscopy, 2001,57(6):1177-1182.

【18】RUDOWICZ C, ZHOU Yi-yang Microscopic study of Cr2+ ion in the quasi-2D Mixed System Rb2MnxCr1-xCl4[J]. Journal of Magnetism & Magnetic Materials, 1992,111(s1-2):153-163.

【19】ZHENG Wen-chen, WU Shao-yi, ZI Jian, et al. Defect structures for Fe3+, Mn2+, and Ni3+ impurities in wuritzite gan crystals[J]. Naturforsch A, 2001,56(6-7):473-477.

【20】BAZLEY N, ZWAHLEN B. Estimation of the bifurcation coefficient for nonlinear eigenvalue problems[J]. Zeitschrift Für Angewandte Mathematik Und Physik Zamp, 1969,20(3):281-288.

【21】HIDAKA M , MAEDA S, STOREY J S, et al. Structural phase transitions of RbCaF3 [J]. Phase Transitions, 1985,5(3):219- 232.

【22】OKAZAKI A, SOEJIMA Y, OHAMA N, et al. High-resolution X-ray diffraction study of structural phase transition in SrTiO3[J]. X-RAYS, 1985,26(24):130-137.

【23】GRIFFITH J S, ROBERTS L D. The theory of the transition-metal ions[J]. Physics Today, 1962,15(10):70-70.

【24】MAOLU D, RUDOWICZ C. Gyromagnetic factors and zero-field splitting of t32♂ terms of cr3+clusters with trigonal symmetry: Al2O3, CsMgCl3, and CsMgBr3.[J]. Physical Review B Condensed Matter, 1992,46(14):8974-8977.

【25】MCGARVEY B R. The isotropic hyperfine interaction[J]. Journal of Chemical Physics, 1967,96(1):51-66.

【26】CLEMENTI E, RAIMONDI D L. Atomic screening constants from SCF functions[J]. Journal of Chemical Physics, 2004, 38(11):2686-2689.

【27】CLEMENTI E, RAIMONDI D L, REINHARDT W P, et al. Atomic screening constants from SCF functions.II.Atoms with 37 to 86 Electrons[J].Journal of Chemical Physics, 1967,47(4):1300-1307.

【28】ZHAO Min-guang, XU Ji-an, BAI Gui-ru,et al. Erratum: d-orbital theory and high-pressure effects upon the EPR spectrum of ruby[J]. Physical Review B Condensed Matter, 1983,27(3):1516-1522.

【29】YU Wan-lun, ZHANG Xin-min, YANG La-xun. Spectroscopic properties of Cr3+ ions at the defect sites in cubic fluoroperovskite crystals[J].Physical Review B Condensed Matter, 1994,50(10):6756-6764.

【30】WEI Qun, XU Qi-ming. Zero-field splitting of term for 3d ions in tetragonal symmetry[J]. Pramana, 2009,72(4):735-742.

引用该论文

WANG Ning,XIE Lin-hua. Spin Hamilonian Parameters and Local Structure of C3H7NO2∶VO2+Crystals[J]. ACTA PHOTONICA SINICA, 2017, 46(6): 0616007

王宁,谢林华. 晶体C3H7NO2∶VO2+的自旋哈密顿参数及局域结构[J]. 光子学报, 2017, 46(6): 0616007

您的浏览器不支持PDF插件,请使用最新的(Chrome/Fire Fox等)浏览器.或者您还可以点击此处下载该论文PDF