Investigation on dependence of BiFeO3 dielectric property on oxygen content

The influence of oxygen content on the dielectric property of BiFeO3 ceramics is studied by experiment and firstprinciples calculation.The experimental result demonstrates that the dielectric constant of BiFeO3 is strongly dependent on introduced oxygen and oxygen vacancies.By comparison with BiFeO3,the introduced oxygen and oxygen vacancies can lead to a reduction in dielectric constant of BiFeO δ at a lower frequency.The first-principles calculation also shows a similar result when photon energy is in a range of 2.0-4.1 eV.A likely explanation is that this oxygen content dependence may be ascribed to the distortion of Fe-O octahedron structure due to oxygen vacancies or excess oxygen ions in the crystal structure of BiFeO3.     

Successive phase transitions in the highly ordered complex perovskite PbLu1/2Nb1/2O3

The structural phase transitions and the electrical behaviour of the complex perovskite PbLu_1/2Nb_1/2O₃ have been investigated using X-ray powder diffraction, dielectric constant measurements, differential scanning calorimetry and measurement of the polarisation as a function of applied electric field. The high-temperature paraelectric phase is highly ordered. A first-order paraelectric-antiferroelectric phase transition occurs at 270°C and an antiferroelectric-ferroelectric phase transition, characterised by dispersion in the curves of dielectric constant as a function of temperature, occurs at ≈ 30°C. The antiferroelectric phase is isostructural with the orthorhombic form of PbYb1/₂Nb1/₂O₃. The low-temperature ferroelectric phase also has an orthorhombic crystal structure.     

The pure rotational spectrum of TiS (XΔr) at submillimeter wavelengths

The pure rotational spectrum of TiS in its X³Δ_r ground state has been measured using millimeter-wave direct-absorption techniques in the frequency range of 313-425 GHz. This free radical was created by the reaction of titanium vapor, produced in a high-temperature Broida-type oven, with H₂S. Eight to ten rotational transitions were recorded for the main titanium isotopologue, ⁴⁸TiS, in the v = 0 and v = 1 levels, as well as for the v = 0 state of ⁴⁶TiS, observed in natural abundance (⁴⁸Ti:⁴⁶Ti = 74:8). All three Ω components were observed in almost every recorded transition, with no evidence for lambda-doubling. The data were fit with a Hund’s case(a) Hamiltonian, and rotational, spin-orbit, and spin-spin constants were determined, as well as equilibrium parameters for ⁴⁸TiS. Relatively few fine structure parameters were needed for the analysis of TiS (A, A_D, and λ), unlike other 3d metal species. The rotational pattern of the three fine structure components suggests the presence of a nearby excited ¹Δ state, lying ∼3000 cm⁻¹ higher in energy. From the equilibrium parameters, the dissociation energy for TiS was estimated to be ∼5.1 eV, in reasonable agreement with past thermochemical data.     

Magnetoelectric effect in cobalt ferrite-barium titanate composites and their electrical properties

CoFe₂O₄-BaTiO₃ composites were prepared using conventional ceramic double sintering process with various compositions. Presence of two phases in the composites was confirmed using X-ray diffraction. The dc resistivity and thermoemf as a function of temperature in the temperature range 300 K to 600 K were measured. Variation of dielectric constant (ɛ′) with frequency in the range 100 Hz to 1 MHz and also with temperature at a fixed frequency of 1 kHz was studied. The ac conductivity was derived from dielectric constant (ɛ′) and loss tangent (tan δ). The nature of conduction is discussed on the basis of small polaron hopping model. The static value of magnetoelectric conversion factor has been studied as a function of magnetic field.     

巨介电常数氧化物CaCu3Ti4O12的介电和阻抗特性

采用固相烧结法合成了单相巨介电常数氧化物CaCu₃Ti₄O₁₂（CCTO）.用阻抗分析仪分析了10—420 K温度范围内的介电频谱和阻抗谱特性,并结合ZVIEW软件进行了模拟.结果表明：温度高于室温时,频谱出现两个明显的弛豫台阶,低频弛豫介电常数随温度升高而显著增大,表现出热离子极化特点;温度低于室温时,频谱表现出类德拜弛豫,且高、低平台介电常数值基本不随温度变化,表现出界面极化特点和较好的温度稳定性.频谱中依次出现的介电弛豫对应于阻抗谱中 关键词： 3Ti₄O₁₂')" href="#">CaCu₃Ti₄O₁₂ 介电频谱 阻抗谱 Cole-Cole半圆弧     

磁控溅射法制备的CaCu3Ti4O12薄膜

采用溅射方法成功地制备了CaCu3₃Ti4₄O12₁₂薄膜， 用原子力显微镜、x射线衍射（XRD）仪和LCR分析仪对样品进行形貌、物相结构和介电性质的研究.XRD表明，薄膜比块体的晶 格常数小但晶格畸变较大；LCR测量结果显示，在相同温度下薄膜比块体的相对介电常数低 ，薄膜相对介电常数由低到高转变时对应的温度较高且激活能较大.分析表明：薄膜的相对 介电常数较低是样品中晶相含量较低、缺陷较多使内部阻挡层电容大量减小、致密度不高引 起的；薄膜中 关键词： 磁控溅射 3Ti4₄O12₁₂')" href="#">CaCu3₃Ti4₄O12₁₂ 介电常 数 激活能     

Normal Coordinate Analysis of the Tricyanomethanide ion C(CN)− 3 (D3h)

Abstract

A complete normal coordinate analysis has been performed for the tricyanomethanide ion C(CN)^? ₃ for which a planar structure of symmetry D_3h was assumed. The symmetric Fand internal f valence force constant matrices were derived in the general case by using a GVFF and the results are applied to C(CN)^? ₃.     

The molecular structure and the analytical potential energy function of S2^- and S3^-

In this paper, the equilibrium geometry, harmonic frequency and dissociation energy of S2^- and S3^- have been calculated at QCISD/6-311＋＋G（3d2f） and B3P86/6-311＋＋G（3d2f） level. The S2^- ground state is of 2IIg, the S3^- ground state is of 2B1 and S3^- has a bent （C2v） structure with an angle of 115.65° The results are in good agreement with these reported in other literature. For S3^- ion, the vibration frequencies and the force constants have also been calculated. Base on the general principles of microscopic reversibility, the dissociation limits has been deduced. The Murrell-Sorbie potential energy function for S2^- has been derived according to the ab initio data through the least- squares fitting. The force constants and spectroscopic data for S2^- have been calculated, then compared with other theoretical data. The analytical potential energy function of S3^- have been obtained based on the many-body expansion theory. The structure and energy can correctly reappear on the potential surface.     

CaCu3Ti4O12陶瓷的微观结构和电学性能

利用传统的固相反应工艺，在不同的烧结温度下制备了一系列的CaCu₃Ti₄O₁₂陶瓷样品，考察了其微观结构以及介电和复阻抗方面的电学性质.研究发现这些样品在微观结构方面可分为三种类型，高介电性与微观结构有着密切的关联性.室温下，样品的低频介电常数随陶瓷晶粒尺寸的增大而提高.随着测试温度的升高，不同微观结构类型的样品呈现出不同的电学性质的变化，但其中也存在着一些相同的特征.高温下，介电频谱呈现出一个低频介电响应和两个类Debye型弛豫色散，复阻抗谱呈现出三个Cole-Cole半圆弧.将实验上观测到的电学性质的起因归于陶瓷多晶微结构中的晶畴、晶界和晶粒内的缺陷. 关键词： 3Ti₄O₁₂')" href="#">CaCu₃Ti₄O₁₂ 微观结构 电学性质     

Ground state rotational spectrum of nitrogen trifluoride: The K = 3 splittings of NF3 and NF3

The ground state rotational spectrum of the ¹⁴NF₃ and ¹⁵NF₃ isotopic species of nitrogen fluoride has been observed in the ∼450-810 GHz frequency range. This investigation allowed us to improve the rotational parameters for both isotopologues. In particular, for the first time the K = 3 line splitting parameter and the sextic centrifugal distortion constants have been determined for ¹⁵NF₃.     

Pressure induced effects in forsixrite monitored by ESR

Summary

Chromium doped single crystals of Forsterite where investigated directly under the influence of uniaxial pressure in situ by ESR. The two Cr³⁺ centres M₁ and M₂ exhibit distinct response to the action of pressure on the crystal as a whole. The pressure effects are manifested in remarkable changes of the line width of the fine structure transitions. Uniaxial pressure in the MPa range induces nearly symmetrical distribution of distortions of the coordination polyhedra of the Cr³⁺ centres accompanied by reorientation effects.     

PuO2和α-Pu2O3光学性质的经验势模拟

用GULP程序拟合出α-Pu₂O₃的Pu-O作用BMH经验势参数.结合氧离子壳模型势,运用分子静力学和动力学计算出PuO₂和α-Pu₂O₃理想晶体的结构参数和光学性质.结果显示：它们的空间群、晶胞参数、密度和熵等,与文献报道值接近,相对误差均小于1.2%;并计算出PuO₂和α-Pu₂O₃的高频和静态介电张量、红外介电函数谱、晶格振动 关键词： 2')" href="#">PuO₂ 2O₃')" href="#">α-Pu₂O₃ 光学性质     

Y掺杂Al2O3高k栅介质薄膜的制备及性能研究

利用射频反应共溅射方法制备了Y掺杂Al₂O₃电介质薄膜，用掠入射x射线衍射检测了薄膜的结构，用高分辨率扫描电子显微镜(HRSEM)、原子力显微镜(AFM)观察了薄膜断面和表面形貌，用高频C-V和变频C-V及J-V测量了样品的电学特性. 结果表明，Y的掺入使电介质薄膜的介电常数k有了很大提高(8.14—11.8)，并体现出了较好的介电特性. 分析认为：与氧具有较大电负性差的Y离子的加入，增大了薄膜中的金属—氧键(M—O)的强度；同时，Y的加入使Al₂O₃的结构和原子配位发生了改变，从而提高了离子极化对薄膜介电常数的贡献. 退火前后的XRD谱均显示薄膜为非晶态；HRSEM断面和AFM形貌像显示所制备的薄膜非常平整，能够满足器件要求. 关键词： 高k栅介质 掺杂氧化铝 射频反应溅射     

Structural-optical study of high-dielectric-constant oxide films

High-k polycrystalline Pr₂O₃ and amorphous LaAlO₃ oxide thin films deposited on Si(0 0 1) are studied. The microstructure is investigated using X-ray diffraction and scanning electron microscopy. Optical properties are determined in the 0.75-6.5 eV photon energy range using spectroscopic ellipsometry. The polycrystalline Pr₂O₃ films have an optical gap of 3.86 eV and a dielectric constant of 16-26, which increases with film thickness. Similarly, very thin amorphous LaAlO₃ films have the optical gap of 5.8 eV, and a dielectric constant below 14 which also increases with film thickness. The lower dielectric constant compared to crystalline material is an intrinsic characteristic of amorphous films.     

A 20-resolved hadox study of BaTiO3

The fine structure of YBaCu₃O₇ is examined: Twin organization, planar defects, and structural phase co-existence are discussed in the context of the tetragonal to orthorhombic transformation. Heterogeneous nucleation of an insulating phase at the twin boundary and sub-grain boundaries is demonstrated. On the basis of the morphological observations, the transformation is classified as martensitic. Considering the role of twin in relieving the martensitic transformation strain, by producing a low strain energy habit plane, the feasibility of the formation of a twinless structure is discussed.     

HD+2，H+3和D+3与固体相互作用和三体尾流效应

从分子离子H⁺₃及其氘化同位素分子离子D⁺₃和HD⁺₂与超薄固体膜相互作用发生库仑爆炸为基础,分析讨论了H⁺₃,D⁺₃和HD⁺₂三种分子离子的形成机理,根据产物能谱分布,利用库仑爆炸技术确定了同位素分子离子HD⁺₂的结构形式,给出具体核间距数值.并确定在实验中不存在线状结构的HD⁺₂.提出一种三原子分子离子和固体相互作用中尾流效应的处理方式,通过和实验结果做比较发现这是一种非常理想的处理三体尾流效应的模式,并用之进一步确认了HD⁺₂的结构形状.文章对H⁺₃,D⁺₃和HD⁺₂三种分子离子的实验结果做了对比和讨论. 关键词： +₂')" href="#">微团簇HD⁺₂ +₃和D⁺₃')" href="#">H⁺₃和D⁺₃ 库仑爆炸 三体尾流势 团簇结构     

CaCu3Ti4O12陶瓷的微观结构及直流导电特性

采用传统固相反应法制备了CaCu₃Ti₄O₁₂陶瓷.XRD证实其CaCu₃Ti₄O₁₂相;SEM观察到明显的晶粒晶界结构,晶界区亦由小晶粒构成;结合EDS结果,判定晶界区小晶粒为CuO.在较宽的温度范围内,CaCu₃Ti₄O₁₂陶瓷的介电常数保持在10⁵左右;当频率为10³ Hz温度小于150 K时,介电常数迅速下降.在173—373 K温度范围内,通过其I-V特性,得到CaCu₃Ti₄O₁₂陶瓷直流电导随温度的变化：直流电导与温度的关系可分为三部分,对应的活化能分别为0.681 eV,0.155 eV和0.009 eV,这与CuO陶瓷直流电导活化能一致.可以认为晶界区的CuO小晶粒在CaCu₃Ti₄O₁₂陶瓷的直流电导中占主导,这为解释CaCu₃Ti₄O₁₂陶瓷反常的介电性能提供了新的思路. 关键词： 3Ti₄O₁₂')" href="#">CaCu₃Ti₄O₁₂ 微观结构 直流电导 介电特性     

The up-conversion properties of Yb and Er doped Y4Al2O9 phosphors

Er³⁺ doped and Yb³⁺/Er³⁺ co-doped Y₄Al₂O₉ phosphors are prepared by the sol-gel method. The effect of dopant concentration on the structure and up-conversion properties is investigated by X-ray diffraction (XRD) and photoluminescence, respectively. XRD pattern indicates that the sample structure belongs to monoclinic. Under 980 nm excitation, the green and red up-conversion emissions are observed and the emission intensities depended on the Yb³⁺ ion concentration. The green up-conversion emissions decrease with the increase of Yb³⁺ concentration, while red emission increases as Yb³⁺ concentration increases from 0 to 8 at% and then decreases at high Yb³⁺ concentration. The mechanisms of the up-conversion emissions are discussed and results shows that in Er³⁺ and Yb³⁺/Er³⁺ co-doped system, cross-relaxation (CR) and energy transfer (ET) processes play an important role for the green and red up-conversion emissions.     

Synthesis and luminescence properties of Eu, Ce and Tb-activated Sr3La2(BO3)4 under UV excitation

The spectroscopic properties in UV-excitable range for the phosphors of Sr₃La₂(BO₃)₄:RE³⁺ (RE³⁺=Eu³⁺, Ce³⁺, Tb³⁺) were investigated. The phosphors were synthesized by conventional solid-state reactions. The photoluminescence (PL) spectra and commission international de I'Eclairage (CIE) coordinates of Sr₃La₂(BO₃)₄:RE³⁺ were investigated. The f-d transitions of Eu³⁺, Ce³⁺ and Tb³⁺ in the host lattices are assumed and corroborated. The PL and PL excitation (PLE) spectra indicate that the main emission wavelength of Sr₃La₂(BO₃)₄:Eu³⁺ is 611 nm, and Sr₃La₂(BO₃)₄:Ce³⁺ shows dominating emission peak at 425 nm, while Sr₃La₂(BO₃)₄:Tb³⁺ displays green emission at 487, 542, 582 and 620 nm. These phosphors were prepared by simple solid-state reaction at 1000 °C. There are lower reactive temperature and more convenient than commercial phosphors. The Sr₃La₂(BO₃)₄:Tb³⁺ applied to cold cathode fluorescent lamp was found to emit green light and have a major peak wavelength at around 542 nm. These phosphors may provide a new kind of luminescent materials under ultraviolet excitation.     

The dielectric behaviour of doped near-stoichiometric lithium niobate in the terahertz range

The dielectric properties of near-stoichiometric LiNbO₃:Fe and LiNbO₃:Ce single crystals have been investigated using terahertz time domain spectroscopy in a frequency range of 0.7-1.6 THz at room temperature. When coupled with an applied external optical field, obvious photorefractive effects were observed, resulting in a modulation of the complex dielectric constant for the crystals. The variation in refractive index, |Δn|, had a linear relationship with the applied light intensity, accompanied by a step-like decrease at high intensity. The findings were attributed to the internal space charge field of the photorefraction and the light-induced domain reversal in the crystals.