钛酸锶钡精细结构的理论计算

在广义梯度近似(GGA)下,利用超软赝势平面波方法计算了不同Ba/Sr摩尔比BaxSr1-xTiO3(BST)的总能量,确定了BST的精细结构.结果表明,在钛酸锶晶体中,随着Ba的掺入,晶胞体积膨胀,c/a比值增大,有利于晶体结构中正负离子的分离和自发极化的产生.如在四方相Ba0.8Sr0.2TiO3中,Ti离子沿[001]方向发生了0.008 nm的偏心位移,从而表现出BST的铁电性.     

钛酸锶钡的铁电相变与晶胞体积的关联

考察了Ba_μSr_1-μTiO₃(BST)的T_C对晶格 参数γ的依赖关系.并对BST的依赖关系与BaTiO₃和SrTiO₃的相应依 赖关系进行了比较.得到了一个观点：BST的T_C的变化可归因于晶胞体积效应.还 从体积效应的观点对BST相变的弥散性和级进行了讨论.BST的晶胞体积效应可归因于BST中Ba 和Sr的离子化现象. 关键词： 铁电性 钛酸锶钡 晶胞体积效应     

Ba0.5Sr0.5TiO3有序构型的第一性原理研究

采用第一性原理计算了Ba_0.5Sr_0.5TiO₃三种有序构型的晶格结构和对应的电子结构,晶格结构的详细分析结果表明BST{100}有序构型为四方相,Ti-O八面体中Ti原子和Ba-Sr平面上的O原子沿[100]方向分别偏心位移0.040 Å和0.065 Å,八面体畸变导致反平行自发极化出现,构型处于反铁电态. BST{110}构型也是四方相,并且(110)和(1 关键词： 钛酸锶钡 第一性原理 有序结构 铁电性     

薄膜光学 薄膜光学理论与膜系设计

O484.1 2005010406 R.F.溅射Ba0．5Se0．5TiO3／RuO2薄膜及其介电特性研究= Dielectric propertics of sputtered Ba0.5 Sr0.5 TiO3 thin film on RuO2 bottom electrode[刊,中]／张柏顺(湖北大学物理学与电子技术学院．湖北．武汉(430062)),章天金…∥光电子技术与信息,-2004,17(2).-19-22 用R.F．磁控溅射法在p-Si(100)衬底上沉积Ba0.5 Sr0.5TiO3／RuO2异质结,BST薄膜的晶相和表面形貌用 XRD和SEM分析,表明在衬底温度为550℃时。薄膜的结晶度高、表面粗糙、晶粒较大。电容器InGa／BST／RuO2的     

Ho3+掺杂的Ba0.8Sr0.2TiO3厚膜的发光特性

用丝网印刷法在氧化铝衬底上制备了Ho3+掺杂的Ba0.8Sr0.2TiO3(BST)厚膜.XRD谱表明,随着Ho3+掺杂摩尔分数从0.5%增加到2.0%,BST厚膜的晶格尺寸先增大后减小.在514 nm的氩离子激光激发下,样品均出现了中心波长为549,650,753 nm的发光带,分别对应于Ho3+离子的(5F4,5S...     

Eu3+．Dy3+,Sm3+掺杂Ca(Sr,Ba)W04的光谱性质

采用共沉淀方法制备了稀土离子Eu3+,Dy3+,Sm3掺杂的Ca(Sr,Ba) WO4发光材料,目的是研究金属阳离子改变对稀土离子发光性质的影响.X射线衍射光谱数据表明,CaWO4、SrWO4、BaWO4都是四方晶系I41/a(88)结构,随着阳离子半径增大,衍射峰向小角移动.不同温度制备的BaWO4样品X射线衍射光谱数据表明,温度较低时制备的晶体样品X射线衍射峰较宽;当制备温度升高后,晶体样品X射线衍射峰宽变窄.样品的SEM照片表明,低温制备的样品晶粒尺寸较小,约为100～300 nm;高温制备样品晶粒尺寸较大,约为2～6 μm.测试了Eu3+,Dy3+,sm3+掺杂的Ca( Sr,Ba) WO4发光材料的激发和发射光谱.计算了Eu3+掺杂的Ca(sr,Ba) WO.的J-O强度参数Ωλ(λ=2,4),Ω2值随着阳离子半径增大迅速减小,经分析它是导致Eu3+掺杂的Ca(Sr,Ba) WO4的发射强度随着阳离子半径增大迅速减弱的原因.然而Sm3+掺杂的SrWO4其他两种晶体相比,其发射强度反而增强.根据激发光谱和文献报道,我们认为可能是由于钨酸根离子与稀土离子的能量传递引起的.从Dy3+,Sm3+掺杂的Ca(Sr,Ba)WO4的发射光谱可以看到,随着阳离子半径增大发射峰蓝移,发射峰的Stark劈裂减弱.我们用位形坐标图解释了这一现象产生的原因.     

非晶钛酸锶钡薄膜的金属有机分解法制备及其光学性能

本文采用2-辛酸钡(Ba(C₈H₁₅O₂)₂)和3-甲基丁基醋酸盐(CH₃COOC₂H₄CH(CH₃)₂-)为基的特殊前驱体溶液,在硅和石英基片上低温制备Ba_0.7Sr_0.3TiO₃ (BST0.7)薄膜.性能测试结果表明,厚度约为214 nm的非晶BST0.7薄膜的光学带隙能和折射率分别为4.27 eV和n=1.94.薄膜在可见光和近红外区域的消光系数远远低于多晶BST薄膜,约为10^-3数量级.激发波长为450 nm时,在室温环境下非晶BST0.7薄膜在波长520—610 nm处发出强烈的可见光,峰值为540—570 nm,而结晶态的BST0.7薄膜则无发光现象. 关键词： 钛酸锶钡 非晶薄膜 金属有机分解法 光学性能     

四方相BaTiO3铁电性的第一性原理研究

在广义梯度近似下，利用超软赝势对立方相和四方相BaTiO3晶胞中Ti原子沿c轴位移时体系的能量、原子间电子云重叠布局数和各原子上的净电荷等进行了自洽计算.结果显示，当Ti原子沿c轴位移0012nm时，四方相BaTiO3体系能量最低，其自发极化强度为0261C/m2，该结果与实验数据相符合；同时表明，O原子的2p轨道和Ti原子的3d轨道的杂 化是BaTiO3晶体出现铁电性的重要原因. 关键词： 四方相BaTiO3 铁电性 位移 态密度     

Ba_(1-x)Sr_xTiO_3相结构的拉曼光谱研究

本文测定了不同Sr含量的钛酸锶钡(Ba1-xSrxTiO3)纳米晶的拉曼光谱,发现了随着Sr含量的增加,517cm-1[E(TO)与A1(TO)]光学声子模劈裂为双峰和相对低频声子模向低频漂移,而相对高频声子模向高频漂移现象。当x=0.4时,软模解冻,Ba1-xSrxTiO3铁电相不能维持而呈现顺电相结构。     

高分辨X射线衍射研究杂质对晶体结构完整性的影响

用水溶液生长晶体的方法生长出了不同掺杂的Sr(NO₃)₂晶体.用电子探针研究了杂质在晶体中的分布情况.结果表明,杂质在晶体中存在扇形分凝,其中Ba在{100}扇形区的含量大于{111}扇形区,而Pb的分凝情况相反,在{111}扇形区的含量大于{100}扇形区.用高分辨X射线衍射摇摆曲线技术研究了纯的、掺Ba的和掺Pb的Sr(NO₃)₂晶体的完整性情况,并用X射线衍射动力学理论计算了完整Sr(NO₃ 关键词： 高分辨X射线衍射 杂质 水溶液晶体生长     

First-Principles Investigations of Pb_(0.5)Ba_(0.5)TiO_3 Alloys Based on Structure Predictions

Crystal structure predictions of Pb_(0.5)Ba_(0.5)TiO_3 alloys under different pressures are performed based on the particle swarming optimization algorithm.The predicted stable ground-state and high-pressure phases are tetragonal ferroelectric(I4mm) and cubic para-electric(Fm3m),respectively,whose structural details have not been reported.The pressure-induced colossal enhancements in piezoelectric response are associated with the mechanical and dynamical instabilities instead of polarization rotation.The band gap of the tetragonal phase is indirect and that of the cubic phase is always direct.As pressure increases,the alloy displays the similar band-gap behaviors to PbTiO_3,while different from BaTiO_3,which is attributed to the different orbital contributions to the valence bands.Our calculated results are in good agreement with the available data.     

Magnetoelectric effects in multiferroic Y-type hexaferrites Ba(0.3)Sr(1.7)CoxMg(2-x)Fe(12)O(22)

Y-type hexaferrites with tunable conical magnetic structures are promising single-phase multiferroics that exhibit large magnetoelectric effects. We have investigated the influence of Co substitution on the magnetoelectric properties in the Y-type hexaferrites Ba(0.3)Sr(1.7)CoxMg(2-x)Fe(12)O(22)(x = 0.0, 0.4, 1.0, 1.6). The spin-induced electric polarization can be reversed by applying a low magnetic field for all the samples. The magnetoelectric phase diagrams of BaBa(0.3)Sr(1.7)CoxMg(2-x)Fe(12)O(22) are obtained based on the measurements of magnetic field dependence of dielectric constant at selected temperatures. It is found that the substitution of Co ions can preserve the ferroelectric phase up to a higher temperature, and thus is beneficial for achieving single-phase multiferroics at room temperature.     

Phase transitions in barium–strontium titanate films on MgO substrates with various orientations

A comparative study of the lattice dynamic upon phase transitions in a polycrystalline Ba_0.8Sr_0.2TiO₃ (BST) film on a Pt substrate and in epitaxial BST films grown on various sections of an MgO substrate has been performed by Raman spectroscopy. It has been found that different sequences of phase transitions take place in these films. The BST/Pt films demonstrate the same sequence of phase transitions that is observed in the bulk ceramics. The hardening of a soft mode in BST/(001)MgO and BST/Pt films shows that the transition from the tetragonal ferroelectric phase to the paraelectric phase has features of the displacement-type phase transition and also the order–disorder phase transition. When approaching the ferroelectric transition temperature, the soft mode in the BST/(111)MgO film is softened, following the Cockran law, which indicates the displacement-type phase transition.     

Reappearance of ferroelectric soft modes in the paraelectric phase of Pb(1-x)Ca(x)TiO3 at high pressures: Raman and x-ray diffraction studies

High pressure Raman spectroscopy and x-ray diffraction measurements have been carried out on Pb(1-x)Ca(x)TiO(3) (x = 0.10 and 0.30). Using high pressure Raman spectroscopic data, it is observed that the phonon instability responsible for the ferroelectric phase reappears in the paraelectric phase after a critical pressure. The observed critical pressures in the Ca(2+) doped PbTiO(3) system are much lower than the unique pressures suggested for PbTiO(3) based materials. A suitable explanation is given to explain this lowering of critical pressure. It is also shown that the ferroelectric phase which stabilizes in the paraelectric phase has a tetragonal symmetry with space group I4cm.     

高氧压下氧化物薄膜同质和异质外延的RHEED实时监测

我们自行研制了具有三级差分气路可以在高气压下工作的RHEED系统(High-pressure RHEED),并利用本系统实时监测了(001)SrTiO3基片上SrTiO3:Nb、Ba0.5Sr0.5TiO3、YBa2Cu3O7单层薄膜,及Ba0.5Sr0.5TiO3/SrTiO3:Nb双层膜的生长过程.研究结果表明当镀膜室氧压高达21Pa时该系统仍然可以正常工作,并且能够获取较清晰的衍射图样.通过分析衍射图样我们发现,所有这些薄膜都是外延生长且晶体质量良好,但薄膜生长模式及表面平整度受沉积条件影响较大.在真空下薄膜基本上以层状模式生长,具备纳米级光滑的表面,且其表面平整度并不因膜厚的改变而变化;而在10Pa量级氧压下薄膜更倾向于以岛状模式生长,膜表面平整度较差,并且随膜厚的增加粗糙度上升.此外对多层薄膜而言,底层薄膜的表面和结构直接影响到顶层薄膜的质量和品质.     

Ca~(2+)离子替代对Sr_4Al_(14)O_(25):Eu~(2+),Dy~(3+)结构和发光性能的影响

采用高温固相反应按化学式Sr4-xCaxAl14O25:Eu2+,Dy3+(x=0,0.8,1.6,2.4,3.2,4)配比原料,合成长余辉发光材料.X射线衍射分析表明当x2.4时,产物物相均为Sr4Al14O25正交结构;当x2.4时,产物物相转变为CaAl4O7单斜结构.对掺Ca量不同,但结构仍保持Sr4Al14O25的样品采用360nm激光照射,发射光谱表明样品发光均由以Eu2+为发光中心的电子4f65d→4f7跃迁所致,并且随着Ca掺入量的增加,样品发射光谱峰位逐渐蓝移.这是由于Ca2+取代Sr2+位置后,导致晶格收缩,影响Eu2+的5d能级劈裂情况,从而影响电子4f65d→4f7跃迁.余辉衰减检测和热释光谱分析发现,不同Ca掺入量的样品余辉衰减快慢不同,是由于其中存在的陷阱能级深度不同,且陷阱能级越深,其余辉时间越长.     

La_(1．6-x)Nd_(0．4)Sr_xCuO_4超导电性的反常特性

分析并讨论了La_(1．6-x)Nd_(0．4)Sr_x CuO_4系列单相性样品(x=0．08～0．25)的晶体结构和超导电性。结果表明,晶体结构随着Sr掺杂量的变化规律与La_(2-x)Sr_x CuO_4系列相似。超导电性方面,La_(1．6-x)Nd_(0．4)Sr_x CuO_4系列超导转变温度均远小于相应的La_(2-x)Sr_xCuO_4系列组分。同La_(1．875)Ba_(0．125)CuO_4相似,La_(1．48)Nd_(0．4)Sr_(0．12)CuO_4处出现显著的极小值8K但高于La_(1．875)Ba_(0．125)CuO_4。La_(1．6-x)Nd_(0．4)Sr_x CuO_4系列的超导电性明显与La_(2-x)Sr_x CuO_4系列有着不同的特性,虽然同La_(2-x) Ba_xCuO_4系列相似但仍有区别。我们从其晶体结构的反常变化的角度对La_(1．6-x)Nd_(0．4)Sr_x CuO_4系列反常的超导电性做了初步的解释。     

Artificial synaptic behavior of the SBT-memristor

The synapse of human brain neurons is not only the transmission channel of information, but also the basic unit of human brain learning and information storing. The artificial synapse is constructed based on the Sr_(0.97)Ba_(0.03) TiO_(3-x)(SBT) memristor, which realizes the short-term and long-term plasticity of the synapse. The experiential learning and non-associative learning behavior in accordance with human cognitive rules are realized by using the SBT-memristor-based synapse. The process of synaptic habituation and sensitization is analyzed. This study provides insightful guidance for realization of artificial synapse and the development of artificial neural network.     

Memristive Behavior Based on Ba-Doped SrTiO_3 Films

The Sr_(0.95)Ba_(0.05)TiO_3 (SBT)nanometer film is prepared on the commercially available Pt/TiO_2/SiO_2/Si substrate by radio-frequency magnetron sputtering.The x-ray diffraction pattern and the scanning electron microscope image of the cross-sectional profile of the SBT nanometer film are depicted.The memristive mechanism is inferred.The mathematical model M(q)= 12.3656-267.4038|q(t)| is calculated,where M(q)denotes the memristance depending on the quantity of electric charge,and q(t)denotes the quantity of electric charge depending on the time.The theoretical I-V characteristics of the SBT nanometer film are obtained by the mathematical model.The results show that the theoretical I-V characteristics are consistent with the measured I-V characteristics.Moreover,the mathematical model could guide the research on applications of the memristor.