First-principles study on the geometric and electronic structures and phase transition of PbZr1-xTixO3 solid solutions

With first-principles virtual-crystal approximation calculations, we systematically investigate the geometric and elec- tronic structures as well as the phase transition of lead zirconate titanate (PbZr1-xTixO3 or PZT) as a function of Ti content for the whole range of 0 ≤ x Ti ≤ 1. It can be found that, with the increase of the Ti content, the PbZr1-xTixO3 solid solu- tions undergo a rhombohedral-to-tetragonal phase transition, which is consistent with the experimental results. In addition, we also show the evolution in geometric and electronic structures of rhombohedral and tetragonal PbZr1-x TixO3 with the increasing content of Ti.     

微乳液-水热结合法制备光色可调的α-NaYF4:Yb,Er,Tm纳米材料

采用微乳液-水热结合法制备了NaYF4:Yb3+,Er3+,Tm3+纳米粒子,利用X射线衍射(XRD)、扫描电镜(SEM)等手段对样品的物相、结构和形貌进行了分析与表征。产物的X射线衍射峰与标准卡片PDF#77-2042完全一致,属于立方相NaYF4;SEM图片显示所制备的纳米粒子形貌和粒径都比较均一,为120nm左右的棉花状小球,由纳米微粒聚集而成;在980nm光的激发下,纳米粒子能够同时发出蓝光(438和486nm)、绿光(523和539nm)和红光(650nm);通过调节Tm3+:Er3+的比例(0,0.5,0.8,1,2,3,5,7),由色度坐标图(CIE)可以看出当Tm3+和Er3+的比例从0增加到2时,样品的整体发光光色是向绿光方向移动;当Tm3+和Er3+的比例为1:1时,得到伪白光;Tm3+和Er3+的比例从2到7时,样品整体的发光向红光方向移动。     

Enhancement of green emission by the codoping U . 3＋ A＋ （A - Li, Na, K） in Ca2 O3CI.Tb phosphor

Tb3＋-doped Ca2BO3C1 compounds with different charge compensation approaches are synthesized by a hightemperature solid-state reaction method, and the luminescent properties and Commission Internationale de l＇Eclairage （CIE） chromaticity coordinates are systematically characterized. Ca2BO3Cl：Tb3＋ can produce green emission under 376 nm radiation excitation. With codoped A＋ （A = Li, Na, K） as charge compensators, the relative emission intensities of Ca2BO3Cl：Tb3＋ are enhanced by about 1.61, 1.97, and 1.81 times compared with those of the direct charge balance, which is considered to be due to the effect of the difference in ion radius on the crystal field. The CIE chromaticity coordinates of Ca2BO3CI：Tb3＋, A＋ （A = Li, Na, K） are （0.335, 0.584）, （0.335, 0.585）, and （0.335, 0.585）, corresponding to the hues of green. Therefore, A＋ （A = Li, Na, K） may be the optimal charge compensator for Ca2BO3Cl：Tb3＋.     

Lead zirconate titanate behaviors in an LDMOS

The behaviors of lead zirconate titanate (PZT) deposited as the dielectric for high-voltage devices are investigated experimentally and theoretically. The devices demonstrate not only high breakdown voltages above 350 V, but also excellent memory behaviors. A drain current-gate voltage (ID-VG) memory window of about 2.2 V is obtained at the sweep voltages of ±10 V for the 350-V laterally diffused metal oxide semiconductor (LDMOS). The retention time of about 270 s is recorded for the LDMOS through a controlled ID-VG measurement. The LDMOS with memory behaviors has potential to be applied in future power conversion circuits to boost the performance of the energy conversion system.     

纯Cr2O3包覆Li4Ti5O12微球的制备及其储锂性能研究

The pure Cr₂O₃ coated Li₄Ti₅O₁₂ microspheres were prepared by a facile and cheap solutionbased method with basic chromium(III) nitrate solution (pH=11.9). And their Li-storage properties were investigated as anode materials for lithium rechargeable batteries. The pure Cr₂O₃ works as an adhesive interface to strengthen the connections between Li₄Ti₅O₁₂ particles, providing more electric conduction channels, and reduce the inter-particle resistance. Moreover, LixCr₂O₃, formed by the lithiation of Cr₂O₃, can further stabilize Li₇Ti₅O₁₂ with high electric conductivity on the surface of particles. While in the acid chromium solution (pH=3.2) modification, besides Cr₂O₃, Li₂CrO₄ and TiO₂ phases were also found in the final product. Li₂CrO₄ is toxic and the presence of TiO₂ is not welcome to improve the electrochemical performance of Li₄Ti₅O₁₂ microspheres. The reversible capacity of 1% Cr₂O₃-coated sample with the basic chromium solution modification was 180 mAh/g at 0.1 C, and 134 mAh/g at 10 C. Moreover, it was even as high as 127 mAh/g at 5 C after 600 cycles. At-20℃, its reversible specific capacity was still as high as 118 mAh/g.     

B、N掺杂对钠在石墨烯上吸附性能的影响

采用基于密度泛函理论的第一性原理方法,研究了本征石墨烯及缺陷石墨烯对Na原子的吸附行为.主要研究了三种石墨烯:本征石墨烯、B掺杂的石墨烯和N掺杂的石墨烯.结果表明,与本征石墨烯相比,B掺杂的石墨烯和N掺杂的石墨烯在吸附能、电荷密度、态密度和储钠量方面表现出很大的差异.B掺杂的石墨烯对Na原子的吸附能是-1.93 e V,约为本征石墨烯对Na原子吸附能的2.7倍;与本征石墨烯相比,N掺杂的石墨烯对Na原子的吸附能明显增大.态密度计算结果表明,Na原子与B掺杂的石墨烯中的B原子发生轨道杂化,而本征石墨烯和N掺杂的石墨烯中不存在轨道杂化现象.B掺杂的石墨烯对Na原子的吸附量是3个,与本征石墨烯相比显著提高.因此,B掺杂的石墨烯有望成为一种新型的储钠材料.     

钛酸铋钠系铁电体的相变研究

研究了(Na0.5Bi0.5)TiO3,(Na0.5Bi0.5)(1-x)BaxTiO3和(Na0.5Bi0.5)(1-x)SrxTiO3陶瓷的介电温谱,确认了该系列材料在520℃以下的高、低温两种介电反常和存在于这一温度区间的巨大热滞现象.发现该类材料只存在对应于低温介电反常的介电损耗峰,而对于高温介电峰则无对应的损耗峰.同时,常温时材料的结构特征对于其介电温谱的特征影响较小,但施加偏置场却可明显改变材料的介电温谱特征:1)可使得材料的热滞现象几乎消失;2)适当偏置场下材料升降温介电曲线可与零偏场下介电 关键词： 钛酸铋钠 热滞 相变 极性微区     

低温高压下的Na5Eu(WO4)4的发光和晶体场参数

用低温金刚石对顶砧高压显微光谱系统在20—300K低温和0—10GPa高压范围内研究了白钨矿型化学计量的基质发光晶体四钨酸铕钠Na₅Eu(WO₄)₄中Eu³⁺的发光.确定了Eu³⁺荧光谱线和能级在低温下的压力移动率.它随温度变化,表明温度和压力对Eu³⁺谱线作用不是独立无关的.按晶体场理论简化方法推导了能级的晶体场参数表达式,并按实验数据拟合出在不同低温下晶体场参数随压力的移     

金属有机化学气相沉积法制备钛酸铅铁电薄膜

利用低压ＭＯＣＶＤ工艺分别在（００１）取向的ＬａＡｌＯ_３，ＳｒＴｉＯ_３和重掺杂硅单晶衬底上制备ＰｂＴｉＯ_３铁电薄膜，并通过Ｘ射线衍射谱对薄膜的微结构进行分析．Ｘ射线θ－２θ扫描显示硅衬底上得到了ＰｂＴｉＯ_３多晶薄膜，另两种衬底上得到了择优取向的ＰｂＴｉＯ_３薄膜．ＬａＡｌＯ_３衬底上的ＰｂＴｉＯ_３薄膜有ａ和ｃ两个取向，也就是薄膜中存在着９０°畴结构，而生长在ＳｒＴｉＯ_３衬底上的ＰｂＴｉＯ_３薄膜中只存在ｃ方向的择优取向．由于薄膜的尺度效应，发现ｃ轴晶格常数与块材相比均缩短．Ｘ射线的φ扫描验证了后两类薄膜的外延特性，利用同步辐射的高强度和高能量分辨率用摇摆曲线方法研究了这两种外延薄膜的品质，进一步证明了ＳｒＴｉＯ_３衬底上的ＰｂＴｉＯ_３薄膜的单畴特性．利用重掺杂的硅衬底作底电极，测量显示直接生长于硅衬底上的ＰｂＴｉＯ_３多晶薄膜具有良好的铁电性能 关键词：     

钠双原子分子2~3∏_u→1~3∑~＋_g跃迁近红外发射光谱

用紫外激光泵浦Ｎａ２分子高位电子态，观察到了位于０．９８１．０４μｍ谱区峰值在１．０μｍ附近的近红外发射谱，判断其来源于单三重态分子间能量转移后的２３∏ｕ→１３∑＋ｇ跃迁。