Fe:Mg:LiNbO3晶体电子结构和吸收光谱的第一性原理研究

基于密度泛函理论的第一性原理, 研究了LiNbO₃晶体以及不同Mg浓度的Fe:Mg:LiNbO₃晶体的电子结构和吸收光谱. 研究结果显示: 掺铁铌酸锂晶体的杂质能级由Fe 的3d轨道和O的2p轨道贡献, 禁带宽度为2.845 eV; 对于Mg, Fe共掺样品, Mg的浓度小于或等于阈值时, 禁带宽度分别为2.901 和2.805 eV; 掺铁铌酸锂晶体的吸收谱在2.3和2.6 eV处分别存在一个吸收峰, 其强度因Mg的浓度不同而发生变化. 研究结果还表明, 不同浓度的Mg对晶体内Fe²⁺和Fe³⁺的浓度以及占位产生了不同的影响. 还提出了光电子的形成不应单独考虑铁的轨道电子态, 而应同时考虑与铁成键的氧的轨道电子态的观点.     

Electro-optic and dielectric properties of Hafnium-doped congruent lithium niobate crystals

We report the optical and dielectric properties in hafnium (Hf)-doped lithium niobate (LN) crystals. We investigated samples of congruent composition with various doping concentration varying from 0 to 8 mol%. The clamped and unclamped values of the electro-optic coefficient r ₂₂ of Hf-doped LN and the corresponding dielectric permittivity as well, have been experimentally determined and compared with the results obtained in undoped congruent LN crystals. We show that the electro-optic and dielectric properties are only slightly affected by the introduction of hafnium ions, and therefore Hf-doped LN has the advantage of low photorefractive damage compared with the undoped congruent LN.     

Mg2+对Ce:Fe:LiNbO3晶体光折变性能的作用和影响

在Ce(0.1wt%):Fe(0.08wt%):LN中掺进摩尔分数为（0.2%,0.4%,0.6%）的MgO,采用提拉法生长Mg:Ce:Fe:LN晶体.测试晶体的吸收光谱,Mg:Ce:Fe:LN晶体的吸收边相对Ce:Fe:LiNbO3晶体发生紫移,Mg(6%):Ce:Fe:LN晶体OH－吸收峰移到3 532 cm－1,研究OH－吸收峰移动机理.以二波耦合光路测试Mg:Ce:Fe:LN晶体的指数增益系数和响应时间,发现Mg:Ce:Fe:LN晶片厚度减小时指数增益系数显著增加.首次采用光爬行效应解释指数增益系数增加机理.     

ICP与吸收光谱测定LiNbO3, Zn:LiNbO3晶体中Cr3+离子的分布及有效分凝系数

应用坩埚下降法生长了掺杂Cr与双掺杂Cr，Zn的LiNbO3晶体。测定了掺杂晶体不同部位的吸收系数。用电感耦合等离子体原子发射光谱(ICP)法测定了Cr离子在LN晶体中的浓度，并计算了Cr离子在LiNbO3晶体中的有效分凝系数。研究结果表明：在单掺杂Cr的LiNbO3晶体中，随着Cr^3 掺杂浓度从0．1增加到0．5mol％时，其有效分凝系数从3．75减少到2．49，Cr^3 离子在晶体中的浓度分布差异逐步减少；ZnO的掺入能有效地减少Cr^3 的分凝系数，然而ZnO掺杂浓度从3增加到6mol％时，其有效分凝系数且从1．85增加到2．25。可从ZnO组分对Cr离子的排斥作用及Zn离子在LN晶体中随掺杂数量变化的分凝现象解释了产生Cr离子浓度及有效分凝系数变化的原因。     

Improved ultraviolet photorefractive properties of vanadium-doped lithium niobate crystals

A series of vanadium-doped lithium niobate (LN:V) crystals has been grown and their photorefractive properties were investigated. For 0.1 mol. % V-doped LiNbO(3), a fast photorefractive response of 160 ms was obtained with a 351 nm laser and a total light intensity of 583 mW/cm(2). The measurements of the x-ray photoelectron spectrum and electron paramagnetic resonance show that V(3+), V(4+), and V(5+) ions exist in these LN:V crystals. V(3+) and V(4+) ions correspond to the 420 and 475 nm absorption peaks, respectively. The fast photorefractive response and high sensitivity indicate that LN:V is a suitable candidate for UV photorefractive applications.     

Al掺杂对Mg_2Si介电性质影响的第一性原理研究

采用基于密度泛函理论的第一性原理平面波超软赝势方法,计算了本征Mg_2Si和Al掺杂Mg_2Si的形成能、电子结构和介电函数.结果表明,Al掺杂Mg_2Si后,Al以替位杂质(Al替Mg位,即AlMg)或填隙杂质(Al位于晶胞间隙位,即Ali)的形式进入Mg_2Si晶格.费米能级进入导带,体系呈n型导电.掺杂后体系的介电函数的实部和虚部在低频时比未掺杂时均增大,主要是由于晶格中的施主杂质Al离子束缚着附近的过剩电子,在外加交变电场的作用下,束缚在Al离子周围的电子要克服一定的势垒不断地往复运动造成松弛极化和损耗.另外,掺杂体系相对于未掺杂体系,介电函数的虚部在0.5 eV附近出现了一个额外的介电峰,该峰主要是由电子从价带跃迁到Al杂质能级引起的.计算结果为Mg_2Si基光电子器件的设计和应用提供了理论依据.     

Quantization of the radiation field in an anisotropic dielectric medium

There are both loss and dispersion characteristics for most dielectric media. In quantum theory the loss in medium is generally described by Langevin force in the Langevin noise (LN) scheme by which the quantization of the radiation field in various homogeneous absorbing dielectrics can be successfully actualized. However, it is invalid for the anisotropic dispersion medium. This paper extends the LN theory to an anisotropic dispersion medium and presented the quantization of the radiation field as well as the transformation relation between the homogeneous and anisotropic dispersion media.     

Dielectric relaxation in alkali silicate glasses: A new intepretation

The electric and dielectric properties of a ternary alkali sillicate glass (0.14 Na₂0?0.11 Mg0?0.75 SiO₂) have been studied as a function of temperature (350 K ? 600 K) and frequency (1 Hz ? 100 khz) using the impedance spectroscopy. It is proved that dispersion arises from the motion of sodium ions. Experimental data are interpreted with the helo of the CTRW, Continuous Time Random Walk, formalism developed by Scher and Lax which assumes that all the alkali ions are mobile but with different mobilities.     

铜铁镁三掺铌酸锂晶体的第一性原理研究

利用基于密度泛函理论的第一性原理,研究了Cu:Fe:Mg:LiNbO3晶体及对比组的电子结构和光学特性.研究显示,单掺铜或铁铌酸锂晶体的杂质能级分别由Cu 3d轨道或Fe 3d轨道贡献,禁带宽度分别为3.45和3.42 eV;铜、铁共掺铌酸锂晶体杂质能级由Cu和Fe的3d轨道共同贡献,禁带宽度为3.24 eV,吸收峰分别在3.01,2.53和1.36 eV处;Cu:Fe:Mg:LiNbO3晶体中Mg^2+浓度低于阈值或高于阈值(阈值约为6.0 mol%)的禁带宽度分别为2.89 eV或3.30 eV,吸收峰分别位于2.45 eV,1.89 eV或2.89 eV,2.59 eV,2.24 eV.Mg^2+浓度高于阈值,会使吸收边较低于阈值情况红移;并使得部分Fe^3+占Nb位,引起晶体场改变,从而改变吸收峰位置和强度.双光存储应用中可选取2.9 eV作为擦除光,2.5 eV作为读取和写入光,选取Mg^2+浓度达到阈值的三掺晶体在增加动态范围和灵敏度等参量以及优化再现图像的质量等方面更具优势.     

掺镁铌酸锂晶体抗光损伤机理的研究

通过测试Mg(5mol%):LiNbO₃、Mg(4m0l%):LiNbO₃和LiNbO₃等晶体的光损伤阈值、红外透射光谱、倍频性能等,研究了Mg²⁺在Mg:LiNbO₃晶体中所处的状态以及高掺镁抗光损伤能力增强的机理。     

Cr,Mg:GSGG 晶体生长、光谱性能及Cr4+形成机理的研究

采用传统提拉法单晶生长技术成功生长出了Cr,Mg:GSGG晶体, 并对生长出的晶体样品进行了氧化气氛和还原气氛退火处理. 通过对比分析退火处理前后样品吸收光谱的变化, 推断出晶体中四面体配位Cr⁴⁺离子的形成机理为: 晶体生长和高温氧化气氛退火的过程中, 四价Cr⁴⁺离子首先在八面体格位上形成, 然后在热激发作用下与邻近四面体格位上的Ga³⁺离子发生置换反应, 从而形成一定浓度的四面体配位Cr⁴⁺离子. 实验结果还表明, 随着电荷补偿离子Mg²⁺离子浓度的增大, 更有利于提高四面体配位Cr⁴⁺离子的浓度.     

EPR and optical measurements of weakly doped LiNbO3: Er

Optical spectroscopy measurements of the congruent LiNbO₃ (LN) single crystals, weakly doped with Er (0.1–0.3 wt%) and Er (0.3 wt%) and Yb (0.5 wt%), have been carried out. The shape of the optical absorption and additional absorption bands registered after γ-irradiation suggests the presence of Er³⁺ ion pairs. EPR investigations were performed for LN single crystal doped with Er (0.1 wt%). Unusual behaviour of the temperature dependence of the intensity and linewidth of the main EPR line—corresponding to the fine transition of ^evenEr³⁺—ions, is reported. The main EPR line appears to be a superposition of several paramagnetic centres originating from isolated ^evenEr³⁺ ions and ^evenEr³⁺–^evenEr³⁺ pairs of ions. In low temperature region (below 20 K), the main EPR signal is dominated by signals arising from ^evenEr³⁺–^evenEr³⁺ pairs of ions. The inverse intensity of the EPR line at low temperature region fulfils the Curie–Weiss law and enabled to determine the Curie–Weiss constant Θ=1.5±0.5 K. The positive sign of Θ suggests that the ferromagnetic interactions arise in the system of ^evenEr³⁺–^evenEr³⁺ ion pairs in LN. Our results suggest that the distribution of Er ions in congruent LN is not homogeneous and Er impurity ions can form clusters in host lattice even in the case of weak erbium doping.     

Investigations on ion implantation-induced strain in rotated Y-cut LiNbO_3 and LiTaO_3

The monocrystalline LiNbO_3(LN) and LiTaO_3(LT) plates have been qualified as a kind of material platform for high performance RF filter that is considerable for the 5G communication.LN and LT thin films are usually transferred on handle wafers by combining ion-slicing and wafer bonding technique to form a piezoelectric on insulator (POI) substrate.The ion implantation is a key process and the implantation-induced strain is essential for the layer transfer.Here,we reported the strain profile of ion implanted rotated Y-cut LN and LT.The ion implantation generates the out-of-plane tensile strain of the sample surface and (006) plane,while both the tensile and compressive strain are observed on the (030) plane.The implanted ions redistributed due to the anisotropy of LN and LT,and induce the main tensile normal to the (006) plane.Meanwhile,the (030) planes are contracted due to the Poisson effect with the interstitial ions disturbing and mainly show a compressive strain profile.     

Magnetic properties of the noncollinear phase of a FeBO<Subscript>3</Subscript>:Mg single crystal

The magneto-optical method is used to investigate magnetization and low-frequency magnetic susceptibility curves of the FeBO₃ single crystal doped with diamagnetic Mg ions. It is demonstrated that substitution of a fraction of Fe ions by the Mg ions in the structure of this easy-plane weak ferromagnet causes a significant intraplane magnetocrystalline anisotropy at low temperatures as well as different forms of magnetic hysteresis loops and field dependences of the magnetic susceptibility recorded for different orientations of the external magnetic field relative to the basal crystal plane. The established special features of the FeBO₃:Mg magnetic properties are explained by the transition of the magnetic crystal from the uniform to spatially modulated state during technical magnetization.     

Mg3Bo3F3:Mn2+, R3+(R=Eu、Sm、Dy)的阴极射线发光

本文研究了具有长余辉发光特性的红色Mg3BO3F3:Mn2+,R3+(R=Eu,Sm,Dy)的阴极射线发光性能,以及R3+离子的掺杂对Mg3BO3F3:Mn2+的发射光谱、色坐标等的影响.     

The effect of Mg doping on the dielectric and tunable properties of Pb0.3Sr0.7TiO3 thin films prepared by sol–gel method

Mg doped Pb_0.3Sr_0.7TiO₃ (PST) thin films were fabricated by the sol–gel method on a Pt/Ti/SiO₂/Si substrate. The microstructure, surface morphology, dielectric and tunable properties of PST thin films were investigated as a function of Mg concentration. It is found that proper Mg doping dramatically improves the dielectric loss (0.0088 @ 1 MHz), furthermore, the crystallinity, dielectric constant, and tunability of films simultaneously decrease with the increase of Mg content. The 2 mol% Mg doped PST thin film shows the highest figure of merit (FOM) value of 36.8 for its the smallest dielectric loss and upper tunability. The dependence of Rayleigh coefficient on the doping concentration was examined, which indicated that the reduction of dielectric constant and tunability of films should be related to the $\mathrm{Mg}''_{\mathrm{Ti}}$ – $\mathrm{V}_{\mathrm{O}}^{\bullet\bullet}$ defect dipoles pinning the domain wall motion of residual polar clusters in PST.     

Studies of absorption spectra and the photovoltaic effect in LiNbO3:Mg:Fe crystals

The absorption spectra, photoconductivities and photovoltaic currents of LiNbO₃:Fe crystals with different Mg doping levels and Li/Nb ratios in the oxidized state have been investigated at room temperature. The Fe²⁺ ions in LiNbO₃:Mg:Fe with Mg content above a critical value are more easily oxidized than in crystals with Mg content below a critical value. The photoconductivity of LiNbO₃:Mg:Fe crystals with Mg content above a critical value is one order of magnitude higher than those with Mg content below a critical value, however, the photovoltaic current of the former is one order of magnitude lower than the latter. The differences are postulated to be due to different sites of Fe in these two classes of crystals.     

Dispersion of the dielectric function real part for Mg:LiNbO3 crystals at terahertz frequencies

We study dispersion of the dielectric function real part ε′ in the terahertz-frequency range for bulk and periodically poled congruent LiNbO₃ and Mg:LiNbO₃ crystals. The concentration of Mg in Mg:LiNbO₃ samples was close to 5 mol%, which is the photorefractive threshold. Approximate expressions for extraordinary polariton dispersion dependence were obtained in the range 0.5–6.5 THz. The influence of Mg-dopant on the optical properties of crystals in the terahertz range is revealed. Changes of the defect structure of lithium niobate crystals are discussed.     

THERMODYNAMIC ANALYSIS AND FORMATION ENTHALPY CALCULATION OF OXYGEN VACANCY DEFECT IN DOPED LITHIUM NIOBATE CRYSTALS

Based on the thermodynamic analysis of oxygen vacancy defects in lithium niobate (LiNbO₃ (LN)) and the data of thermogravimetric experiment, the formation enthalpies of congruent and several rare-earth (RE) doped LN crystals have been calculated. It was found that the formation enthalpy of oxygen vacancies can be decreased evidently by doping with valence-changeable RE ions. The experimental results were discussed and a new reduction process for photorefractive LN crystals at a relatively low temperature was proposed, and the reduction-treated crystals showed good effect in practical use.     

不同价金属离子介导的蓝膜到紫膜转换的光谱分析

研究了Na+,Mg2+和Tb3+三种不同价金属离子介导的的蓝膜到紫膜转换的可见差光谱,M412产率和Mt412衰减寿命.结果表明,他们的转换能力有很大差别,三种不同离子介导的吸收变化的中间点的浓度比Na+:Mg2+:Tb3+为1:2.5:650,同时,在蓝膜到紫膜转换中,其540nm的吸收变化的曲线与M412产率变化的...