Na3的电子结构与构形

应用离散变分方法，计算了Ｎａ３的基态势能面，并由此得到平衡构形参数、振动频率、Ｊａｈｎ－Ｔｅｌｌｅｒ稳定能Ｊａｈｎ－Ｔｅｌｌｅｒ局域能等，所得结果与实验符合得较好。     

Na3B3Hn团簇的结构与电子特性

使用密度泛函理论(DFT)的杂化密度泛函B3LYP方法在6-311+g(d)基组水平上对Na3B3Hn团簇各种可能的构型进行几何优化,预测了各团簇的最稳定结构:并对最稳定结构的平均结合能(Eb),二阶能量差分(Δ2E)和能隙(Eg)等进行了理论研究.结果表明:随着氢原子数的增加,Na3B3Hn团簇的结构由平面转变为复杂的三维立体结构;Na3B3Hn团簇的平均结合能、二阶差分能和能隙等均表现出明显的“奇-偶”振荡和“幻数”效应;Na3B3H8,Na3B3H12,Na3B3H18和Na3B3H20团簇稳定性大于Na3B3Hn中的其他团簇,为Na3B3Hn团簇中最稳定的几种团簇.     

Na3B3Hn团簇的结构与电子特性

使用密度泛函理论(DFT)的杂化密度泛函B3LYP方法在6-311+g(d)基组水平上对Na3B3Hn团簇各种可能的构型进行几何优化，预测了各团簇的最稳定结构: 并对最稳定结构的平均结合能(Eb)，二阶能量差分(Δ2E)和能隙(Eg)等进行了理论研究。结果表明: 随着氢原子数的增加, Na3B3Hn团簇的结构由平面转变为复杂的三维立体结构; Na3B3Hn团簇的平均结合能、二阶差分能和能隙等均表现出明显的“奇-偶”振荡和“幻数”效应; Na3B3H8, Na3B3H12, Na3B3H18和Na3B3H20团簇稳定性大于Na3B3Hn中的其他团簇, 为Na3B3Hn团簇中最稳定的几种团簇。     

Bi2Sr2-xLaxCaCu2Oy体系电子结构的光电子能谱研究

Bi系铜氧化物超导体具有双Bi-O层结构,带结构理论计算显示,除Cu-O面参与金属导电外,Bi-O层的Bi6p-O2p带也穿过了费米能,对费米面有贡献.因此,有必要对Bi-O层的作用进行实验研究.本文用X-射线光电子能谱研究了Bi2Sr2-xLaxCaCu2Oy体系中La原子的占位及Bi和Cu原子的价态变化.分析表明,La主要替代了Sr位(位于Bi-O层和Cu-O层之间)的Sr,随着La的搀杂,Bi的平均价态上升,Cu的平均价态下降.     

Bi1.7Pb0.3Sr2Ca2Cu3Ox超导体中晶体结构和电子性能与两个结构块的关联

用变温X－射线衍射,扫描量热分析,热重分析对精心制作的Bi1.7Pb0.3Sr2Ca2Cu3Ox超导样品在后处一前和后处理后从液氮温度到熔点温度进行了分析,并对样品进行了XPS分析,载流子浓度和超导电性测量。实验发现,样品沿C方向的膨胀系数在低温区有两个反常,在高温区有两个热量和重量反常。结果分析表明,这两个反常与晶体结构中两个不同的结构块有关,即钙钛矿和盐岩结构块。实验发现,这两上结构块之间的失配,超导临界湿度,样品中的氧含量,以及膨胀系数的变化之间有密切的关联。实验结果表明,了解两个不同结构块之间的相互作用对认识高温超导电性有重要作用。     

AlGaN/GaN异质结构中极化与势垒层掺杂对二维电子气的影响

从Ⅲ族氮化物中压电极化对应变弛豫度的依赖关系出发，通过自洽求解薛定谔方程和泊松方程,分别研究了自发极化、压电极化和AlGaN势垒层掺杂对AlxGa1-xN/GaN异质结构二维电子气的浓度、分布、面密度以及子带分布等性质的影响.结果表明：二维电子气性质强烈依赖于极化效应,不考虑AlGaN势垒层掺杂，当Al组分为0.3时，由极化导致的二维电子气浓度达1.6×10--13cm-2,其中压电极化对二维电子气贡献为0.7×10-13cm-2，略小于自发极化的贡献(0.9×10-13cm-2)，但为同一数量级，因而通过控制AlGaN层应变而改变极化对于提高二维电子气浓度至关重要. AlGaN势垒层掺杂对二维电子气的影响较弱, 当掺杂浓度从1×10-17增加到1×10-18cm-3时，二维电子气面密度增加0.2×10-13cm-2. 关键词： AlxGa1-xN/GaN 异质结构 二维电子气 自发极化 压电极化     

Ca3Co2O6及其掺镍体系的电子结构计算

用离散变分密度泛函方法(DFT-DVM)计算了钴酸盐Ca3Co2O6及其掺镍体系,讨论了电子结构,化学键等与热电性能之间的关系．结果表明,价带和导带主要由Co3d,Ni3d和O2p原子轨道贡献．价带和导带之间的能隙宽度表现出了半导体电子结构特征,且掺镍体系的能隙比不掺镍体系窄．掺镍体系的共价键和离子键都比不掺镍体系弱．由此得到,掺镍后体系的热电性能将有所改善．     

原子簇La8-xBaxCuO6的原子磁矩和自旋极化的电子结构研究

利用MS-Xα方法研究了化合物La_2-yBa_yCuO₄的原子磁矩和自旋极化的电子结构.理论计算得到母相氧化物La₂CuO₄的Cu原子磁矩为0.37μ_B，与实验值0.48±0.15μ_B基本一致. 研究结果显示, 由于Ba原子对部分La的替代，使构成化合物的基本原子簇La_8-xBa_xCuO₆的 关键词： 电子结构 自旋极化 磁矩 态密度 超导电性     

Na0.25K0.25Bi0.5TiO3无铅压电陶瓷的介电特性研究

用固相反应法制备了Na0.25K0.25Bi0.5TiO3(NKBT50)陶瓷,研究了该陶瓷在室温至400℃温度范围内的介电性能.发现该陶瓷的介电温谱与烧结气氛、极化状态有关.在空气中烧结的未极化样品在70℃附近存在介电和损耗峰,而极化后及在氧气氛中烧结的样品并不存在该介电、损耗峰.分析认为70℃的介电和损耗峰与氧空位形成的缺陷偶极子的极化弛豫有关.热激电流显示,陶瓷的去极化温度为225℃,与此相对应的介电、损耗峰也与氧空位有关.     

极化电子源的原理及实验研究

简单介绍了极化电子束的获得,即极化电子源,讨论了对电子束极化度的测量,极化电子与原子散射,以及极化电子束在固物理、生物物理、核物理与粒子物理中的应用． The getting of polarized electrons was briefly introduced, that is the source of polarized electrons. The measurement of polarization in future, the application of polarized electrons in atomic and molecular physics, condensed physics, biological physics, nuclear and particle physics were discussed.     

Luminescence properties of K1/2Bi1/2TiO3:Pr3+ and Na1/2Bi1/2TiO3:Pr3+

The luminescence properties of K(1/2)Bi(1/2)TiO(3):Pr(3+) and Na(1/2)Bi(1/2)TiO(3):Pr(3+) powders are investigated in the temperature range 10-600 K. The experimental data are interpreted on the basis of metal-to-metal charge transfer processes and by considering Bi(3+)-to-Pr(3+) sensitization effects.     

23Na NMR in the relaxor ferroelectric Na1/2Bi1/2TiO3

The ²³Na NMR spectra of a Na_1/2Bi_1/2TiO₃ crystal are studied at frequencies of 79.4 and 15.7 MHz in the temperature range 150–720 K. It is revealed that, at all temperatures, the crystal contains regions with a nearly cubic matrix and polar clusters. The temperature dependence of the local distortion of the Na environment in the clusters is determined. The dynamics of the reorientation of the local cluster polarization in the tetragonal and trigonal NBT phases is analyzed.     

0.90(Bi1/2Na1/2)TiO3–0.05(Bi1/2K1/2)TiO3– 0.05BaTiO3 transducer for ultrasonic wirebonding applications

Lead-free piezoelectric ceramic 0.90(Bi_1/2Na_1/2)TiO₃–0.05(Bi_1/2K_1/2)TiO₃–0.05BaTiO₃ (BNKBT-5) rings (OD=12.7 mm, ID=5.1 mm and 2.3-mm thick) were fabricated and characterized. Four ceramic rings were used as the driving element in an ultrasonic wirebonding transducer and the performance of the transducer was characterized. The lead-free transducer was found to have comparable voltage rise and fall times as a lead-based PZT transducer and has a relatively large vibration amplitude, thus showing that BNKBT-5 has the potential to be used in fabricating lead-free ultrasonic wirebonding transducers. PACS 77.22.Ej; 77.84.-s; 85.50.-n     

Ferroelectric (Na1/2Bi1/2)TiO3 thin films showing photoluminescence properties

Polycrystalline lead-free (Na_1/2Bi_1/2)TiO₃ (NBT) ferroelectric thin films doped with 1 mol% of rare earth (RE) elements are processed on Pt-terminated silicon substrates using a solution deposition method. The thin films that exhibit single-phase perovskite structure show photoluminescence properties with highest intensities in the wavelength range between 700 and 850 nm, depending on RE element. The ferroelectric properties of the pure NBT film (P _r: 20.5 µC cm^?2, E _c: 150 kV cm^?1) are somewhat decreased for the doped films, which is ascribed to decreasing of the number of Bi lone pairs through the substitution of Bi with RE elements in the perovskite lattice.     

Effect of excess Bi2O3 on the electrical properties and microstructure of (Bi1/2Na1/2)TiO3 ceramics

(Bi_1/2Na_1/2)TiO₃ ceramics (BNT) with 0–6 mol% of excess Bi₂O₃ are prepared by conventional solid-state sintering. The electrical properties of the samples are examined. The addition of excess Bi₂O₃ reduces the leakage current of BNT ceramics significantly, thus facilitating the poling process, and improves their piezoelectric properties slightly for certain amounts of added Bi₂O₃. BNT ceramics have very high dielectric constants and dissipation factors at low frequency and high temperature due to their high conductivity. Adding excess Bi₂O₃ to BNT ceramics affects their dielectric behavior and phase transition temperatures. Grain growth is suppressed by adding Bi₂O₃ and no second phase is observed for BNT ceramics with up to 6 mol% of excess Bi₂O₃ added.     

Study of phase transformation dynamics in Na1/2Bi1/2TiO3 by Mandelstam-Brillouin scattering

The results of the study of Mandelstam-Brillouin light scattering in single-crystal Na_1/2Bi_1/2TiO₃ within a broad temperature interval covering successively the cubic, tetragonal, and rhombohedral phases are reported. Measurements conducted within the range 820–300 K have revealed quasi-elastic scattering and distortion of the phonon spectra in shape, which suggests possible coupling between the low-frequency transverse optical and acoustic modes. These two observed phenomena are believed to be closely interrelated.     

Thermoelectric properties of Bi2Se3/Bi2Te3/Bi2Se3 and Sb2Te3/Bi2Te3/Sb2Te3 quantum well systems

In this work, we develop a theory of thermoelectric transport properties in two-dimensional semiconducting quantum well structures. Calculations are performed for n-type 0.1 wt.% CuBr-doped Bi₂Se₃/Bi₂Te₃/Bi₂Se₃ and p-type 3 wt.% Te-doped Sb₂Te₃/Bi₂Te₃/Sb₂Te₃ quantum well systems in the temperature range 50–600 K. It is found that reducing the well thickness has a pronounced effect on enhancing the thermoelectric figure of merit (ZT). For the n-type Bi₂Se₃/Bi₂Te₃/Bi₂Se₃ with 7 nm well width, the maximum value of ZT is estimated to be 0.97 at 350 K and for the p-type Sb₂Te₃/Bi₂Te₃/Sb₂Te₃ with well width 10 nm the highest value of the ZT is found to be 1.945 at 440 K. An explanation is provided for the resulting higher ZT value of the p-type system compared to the n-type system.     

23Na NMR study of the local order in the Na1/2Bi1/2TiO3 structure in a weak magnetic field

The orientation dependences of the second-order quadrupole shifts of the central component in the ²³Na NMR spectrum were studied in the temperature range 293–760 K. The profile of the spectral distribution is calculated using various models of the Na_1/2Bi_1/2TiO₃ structure. The calculations agree with the experimental data for the monoclinic structure of a polar cluster with two Na displacement components: a displacement along the [111] _p direction and a small displacement statistically or dynamically disordered over six equally probable [100] _p -type directions. Tetragonal-phase nuclei and monoclinic clusters with a very small displacement component along the [111] _p direction are found to coexist and have close energies over the temperature range 580–610 K. The results obtained provide new information concerning the character of the diffuse phase transition at 610 K.