Ca0.28Ba0.72Nb2O6单晶的光学常数及吸收特性

山大晶体所采用提拉法生长出新晶体铌酸钙钡。本文通过分光光度计和椭偏光谱仪分别测得室温下铌酸钙钡的透射率和折射率随波长的变化关系。透射率光谱显示该晶体在波长大于380nm的可见光谱区是透明的。色散关系表明此材料的双折射较大，在短波区域寻常光及非常光的折射率之差约为0．12。此外，由透射率曲线计算了可见光范围内铌酸钙钡的吸收系数。从而得到吸收系数的平方根与光子能量的函数关系曲线。通过对该曲线的研究，发现铌酸钙钡晶体吸收边以下对应的跃迁为间接跃迁，计算出间接跃迁的禁带宽度Eg以及声子能量Ep。     

掺铌钨酸铅晶体缺陷的理论研究

采用基于相对论性密度泛函理论的离散变分和嵌入团簇方法计算了PbWO4∶Nb晶体中Nb缺陷态的态密度分布和能量,并运用过渡态方法计算了其激发能.通过计算掺Nb缺陷态电子态密度分布,发现与VO相关的F+心是晶体掺Nb的主要补偿机制.(NbO3+F+)2-缺陷在掺铌钨酸铅晶体各相关缺陷形式中存在所需能量最低.计算结果表明VO有关的F+的存在是有效消除晶体中350nm吸收的主要原因.而F+→W5d轨道的跃迁能量为2.8eV,对应晶体中420nm吸收.     

Ho∶BaY2F8晶体生长及其光谱研究

本文采用液相合成方法合成了掺钬氟化钇钡(分子式:Ho3+∶BaY2F8,简称Ho∶BYF)多晶原料,使用提拉法生长了掺钬氟化钇钡(Ho∶BYF)激光晶体,晶体生长参数:拉速0.5～1 mm/h,转速10 r/min。XRD测试表明:该晶体属于单斜晶系,空间群C2/m。测试了晶体的吸收及荧光光谱,同时计算了Ho离子对889 nm泵浦光的吸收系数及吸收截面,分别为4.84 cm-1、1.26×10-21cm2。该吸收对应于Ho3+从基态5I5到激发态5I6的跃迁,可实现3.9μm激光输出。     

钕镱共掺四钼酸钆钡晶体的生长与光谱性能研究

通过单晶提拉法制备了钕镱共掺四钼酸钆钡(BaNd2x Yb2yGd2(1-x-y)(MoO4)4,x=0.1,0.05,0.01,y=0.1)晶体,研究了其热学性能和光谱性能.结果表明,钕镱共掺四钼酸钆钡晶体的熔点为1070.3℃,采用Judd-Ofelt理论计算得到了5at; Nd3+/10at; Yb3+∶BaGd2(MoO4)4晶体中Nd3+的强度参数Ω2.4.6,4F3/2能级的自发辐射几率、跃迁的荧光分支比以及辐射寿命.通过研究该晶体的吸收光谱、荧光光谱以及Yb3+的2 F5/2能级的荧光寿命,分析了Nd3+对Yb3+的敏化作用,对比发现掺杂浓度为1 at; Nd3+/10at; Yb3+的BaGd2(MoO4)4在1013 nm处的荧光寿命最长.     

铒镱双掺的钒酸钇和铌酸锂晶体中的铒离子的上转换发光

利用J-O理论,计算了在铒、镱双掺的钒酸钇和铌酸锂晶体中的铒离子在室温下的晶场唯象参数Ωλ(λ=2,4,6)及辐射跃迁几率、无辐射跃迁几率和共振跃迁几率.考虑到铒、镱间的能量转移,写出了在这些晶体中的铒离子的速率方程.速率方程的解表明,在铒、镱双掺的钒酸钇晶体中的铒离子的550 nm的上转换发光,比它在铒、镱双掺的铌酸锂晶体中更为有效.这一理论结果与我们的实验观察结果一致.     

铌酸锂晶体最佳掺杂含量的理论计算

本文把一个从对电子薄膜材料研究中得到的最佳掺杂含量定量理论推广到铌酸锂晶体材料.该理论建立了电子薄膜材料的某一物理性能与晶体结构、制备方法和掺杂剂含量之间的联系,给出了一个能够拟合实验曲线的具有确定物理意义的抛物线方程.该方程的极值点确定了最佳掺杂含量与晶体结构和制备方法之间的定量关系,进而得到了一个掺杂最佳含量的表达式.系统地分析了铌酸锂晶体材料的掺杂改性的实验结果,应用掺杂最佳含量表达式定量计算了铌酸锂晶体材料的最佳掺杂含量,定量计算的结果与实验数据是比较接近的.该理论方法也适用于其他薄膜材料最佳掺杂含量的理论计算.     

Cr3+∶LiSrAlF6晶体的太赫兹-红外光谱研究

实验测量了室温下掺铬氟铝酸锶锂(Cr3+∶LiSrAlF6,LSAF)晶体0.1～3 THz的时域光谱,以及50～4000 cm-1范围内的红外光谱.结果分析表明:在0.2～1.5 THz波段LSAF晶体的吸收系数小于30 cm-1,折射率在0.5～1.5之间变化.红外波段内从30～1238 cm-1为声子吸收带,透射率几乎为零.最高的纵光学模声子的频率大约是1238cm-1,由此求出这支声子的Al-F键的力常数为5.0288 N·cm-1.     

掺镝近化学计量比铌酸锂晶体的光谱性质

利用提拉法,在锂铌比为58.5/41.5的富锂熔体中生长了质量良好的掺镝近化学计量比铌酸锂(Oy:NSLN)单晶,生长晶体的尺寸为φ25mm×35 mm.测量了晶体的室温吸收谱,并根据Judd-Ofeh理论,拟合出Oy3 离子的晶体场唯象强度参数:Ω2=4.8130×10-20,Ω4 =2.6140 × 10-20, Ω6=2.2448×10-20.计算了各能级的跃迁辐射几率A1,1,振子强度P1,1, 辐射寿命r,荧光分支比β1等,并根据这些光学参量讨论了该晶体的部分性能和应用前景.     

钼酸钙晶体中点缺陷的计算机模拟

本文根据第一性原理计算了含电子型色心的钼酸钙晶体的电子结构,计算结果表明钼酸钙晶体中F心和F+心不会在可见光范围内引起吸收,而氧空位的存在使钼酸钙晶体呈现蓝色.     

适用于宽温度范围高稳定的Q开关LiNbO3晶体

分析了俄罗斯的Q开关LiNbO3晶体的成分,这种开关用在Nd∶YAG激光测距仪上,能够在温度-50～50℃范围内稳定工作.通过测量紫外吸收边的位置、红外振动光谱、晶格常数和居里温度的方法,测出晶体中的锂铌比([Li]/[Nb])为49.02/50.98.分析认为晶体中的锂铌比是影响LiNbO3晶体Q开关温度稳定性的主要因素.     

Optical Absorption Edge of Mg + Zn: LiNbO3

The optical transmittance of LiNbO₃ single crystal double doped with MgO and ZnO was measured from the ultraviolet to the visible range. The wavelength dependence of the absorption coefficient α and its root α^1/2 (α versus hv and α^1/2 versus hv, respectively) were calculated and the characteristics of the absorption edge were discussed. The energy gaps E_g and E_g of the crystals which correspond to the direct transition and the indirect transition, respectively, and the energy of phonons taking part in the indirect transition were calculated. The effects of dopants Mg and Zn on the optical absorption properties are discussed. It was found that the energy E_g of our sample which was double doped with MgO and ZnO was smaller than that of congruent LN, causing the indirect transition absorption edge to move towards the infrared.     

Ca3NbGa3Si2O14晶体的拉曼散射及密度泛函研究

根据空间群理论(SPT)计算了Ca3NbGa3S i2O14晶体(简称CNGS)的拉曼光谱,并测量了CNGS的室温拉曼光谱。根据晶体结构,构造了两个团簇(Ca3NbGa2S iO12,Ca3NbGaS i2O12),利用密度泛函理论(DFT)对拉曼光谱进行了计算和模拟。结果表明理论与实验非常吻合,CNGS良好的压电性起源于两个团簇大的极化率各向异性。     

K、Ti掺杂Mg2Si电子结构和光学性质的第一性原理研究

采用第一性原理方法,对本征Mg₂Si以及K和Ti掺杂Mg₂Si的几何结构、电子结构和光学性质进行计算分析。计算结果表明本征Mg₂Si是带隙值为0.290 eV的间接带隙半导体材料,K掺杂Mg₂Si后,Mg₂Si为p型半导体,电子跃迁方式由间接跃迁变为直接跃迁,Ti掺杂Mg₂Si后,Mg₂Si为n型半导体,仍然是间接带隙。K、Ti掺杂后的静介电常数ε₁(0)从20.52分别增大到53.55、69.25,使得掺杂体系对电荷的束缚能力增强。掺杂后,吸收谱和光电导率均发生红移现象,这有效扩大了对可见光的吸收范围,此外可见光区的吸收系数、反射系数以及光电导率都减小,导致透射能力增强,明显改善了Mg₂Si的光学性质。     

Nb2O5/Co2O3加入量对(Ba,Sr)TiO3基电容器陶瓷介电性能的影响

研究了Nb2O5/Co2O3加入量[质量分数,Nb/Co(摩尔比)=0.8]不同对(Ba,Sr)TiO3(Barium strontiumtitanate,BST)铁电电容器陶瓷介电性能的影响,得到不同Nb2O5/Co2O3加入量与BST陶瓷性能的关系。借助扫描电镜(SEM)和X射线衍射仪(XRD)研究不同Nb2O5/Co2O3加入量对BST陶瓷显微结构和物相的影响,探讨了Nb2O5/Co2O3加入量对BST陶瓷性能影响机理。结果表明:当Nb2O5/Co2O3加入量为1.0%时,可得到满足Y5V特性、介电常数为3934、介质损耗为2.6%综合性能好的BST陶瓷。Nb2O5/Co2O3加入量对BST陶瓷性能的影响是通过细晶化、压抑展宽居里峰、改善介电常数温度特性、减少介电常数、形成杂相、形成“晶核-晶壳”结构等进行。     

掺铈钒酸钇晶体的生长及光学性质的研究

报导了采用提拉法生长的高质量的掺铈钒酸钇(Ce:YVO4)晶体,其中Ce3 离子的掺杂浓度为1.0%原子分数。对加工好的掺铈钒酸钇晶片进行了吸收光谱和荧光光谱的测量。三个吸收峰的中心波长分别在473nm、557nm和584nm。400~600nm的发射带包含两个发射峰,其中心波长分别在424nm和469nm处。文章从能级结构上对Ce:YVO4晶体光谱的产生机制进行了讨论。     

Anisotropy of the optical absorption in layered single crystals of MoRe0.001Se1.999

Energy gap of MoRe_0.001Se_1.999 single crystal has been determined by fundamental absorption methods. The incident light was polarized along c‐axis of the crystals. The interpretion of the data is given within frameworks of two and three dimensional models. Both direct and indirect transitions are involved in the absorption process. The indirect transition was found to be allowed with two phonons participating in the process. The three dimensional model could be used to describe the optical properties of the single crystal. The energy gaps depend upon the amount of the intercalating Re material, which show the anisotropy of the chemical bonds. (© 2007 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)     

Influence of gamma radiation on the absorption spectra and optical energy gap of Li‐ doped ZnO thin films

We have studied the effect of subsequent gamma (γ) irradiation on the absorption spectra and the optical energy gap of ZnO thin films doped with Li (ZnO:Li). The optical transmission (T) and optical reflection (R) in the wavelength range 190∼800 nm of films deposited at 300 °C on sapphire, MgO or quartz substrates were measured. The dependence of the absorption coefficient α on photon energy hν was determined as a function of γ‐doses. The films show direct allowed interband transition that influenced by the gamma doses. Both the optical energy gap E^opt_g and the absorption coefficient (α) were found to be γ‐dose dependent. The results can be discussed on the basis of γ‐irradiation‐induced defects in the film and on the film structure. The absorption coefficient exhibits exponential dependence on photon energy obeying Urbach's rule in the absorption edge. (© 2004 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)     

Intercalation and anisotropy of optical absorption in MoRe0.005Se1.995 single crystals

The optical energy gap of MoRe_0.005Se_1.995 single crystal has been measured at room temperature near the fundamental absorption method. The incident light was polarized along c‐axis of the crystals. Two and three dimensional models are adopted for generating the results. Direct as well as indirect transitions are involved in the absorption process. The indirect transition was found to be allowed with two phonons involved in the process. The three dimensional model could be used to describe the optical properties of the single crystal of MoRe_0.005Se_1.995. Also, the optical energy gaps depend upon the amount of the intercalating Re material, which show the anisotropy of the chemical bonds. (© 2007 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)     

Substrate temperature effect on the optical properties of amorphous Sb2S3 thin films

Sb₂S₃ amorphous thin films were prepared by thermal evaporation of corresponding powder on thoroughly cleaned glass substrates held at temperature in the range 300‐473 K. X‐ray diffraction and atomic force microscopy have been used to order to identify the structure and morphology of surface thin films. The optical constants of the deposition films were obtained from the analysis of the experimental recorded transmission data over the wavelength range 400‐1400 nm. An analysis of the absorption coefficient values revealed an optical indirect transition with the estimation of the corresponding band gap values. It was found that the optical band gap energy decrease with substrate temperature from 1.67 eV at 300 K to 1.48 eV at 473K. (© 2006 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)     

Optical absorption spectra and related parameters of ammonium zinc chloride crystal in the antiferroelectric and commensurate phases

Optical absorption along the three crystallographic axes of (NH₄)₂ZnCl₄ single crystals is reported over a temperature range from 276 K to 350 K. Our results clearly confirm the antiferroelectric to commensurate phase transition at 319 K. Analysis reveals that at the absorption edge the type of transition is the indirect allowed one. The indirect band gaps at various temperatures are determined and their temperature dependence is estimated in the antiferroelectric and commensurate phases. Optical parameters related to the temperature dependence of the energy gap are evaluated. The single‐effective oscillator model was used to describe the imaginary part of the dielectric constant, which facilitate calculation of the dipole moment parameters. The steepness parameter is given, its value is used to estimate the temperature dependence of the indirect energy gap and the result is compared with that calculated graphically. In the region of the absorption edge, the absorption coefficient obeys Urbach's rule. Urbach characteristic parameters are determined and their temperature dependence is investigated. Correlation between different parameters is considered. Most of the results confirm the optical isotropic nature of AZC crystals. (© 2003 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)