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     

K0.5Bi0.5TiO3—Na0.5Bi0.5TiO3系统铁电陶瓷相界的X射线研究

用X射线衍射方法测定了K_0.5Bi_0.5TiO₃—Na_0.5Bi_0.5TiO₃系统不同组分试样的点阵常数和相变温度,确定了四方-三方相界组成。给出了K_0.5Bi_0.5TiO₃和Na_0.5Bi_0.5TiO₃的多晶X射线衍射数据。 关键词：     

Ba1-xSrxTiO3及Ba0.6-xPbxSr0.4TiO3陶瓷的制备和介温特性研究

用固相反应法制备了Ba_1-xSr_xTiO₃(BST)及Ba_0.6-xPb_xSr_0.4TiO₃(BPST)陶瓷,通过XRD,FESEM和拉曼谱分析了Pb掺杂对Ba_0.6Sr_0.4TiO₃样品的晶格、相变及表面形貌的影响.测试了BST及B 关键词： BST BPST 弥散相 介温特性     

La0.3Sr0.7TiO3模板层对Pb(Zr0.5Ti0.5)O3薄膜的铁电性能增强效应的研究

通过sol-gel法在Si (111) 基片上分别制备了LaNiO₃(LNO)底电极和LaNiO₃/La_0.3Sr_0.7TiO₃ (LNO/LSTO)底电极.然后采用sol-gel 方法，在两种衬底上分别制备了Pb (Zr_0.5Ti_0.5)O₃ (PZT)铁电薄膜.XRD分析表明，两种PZT薄膜均具有钙钛矿结构，且在LNO底电极上的PZT薄膜呈(100) 择优取向，而在LNO/LSTO底电极上的PZT薄膜呈随机取向.铁电性能测试表明，相对LNO衬底上制备的PZT薄膜，在LNO/LSTO底电极上制备的PZT薄膜的剩余极化强度得到了有效的增强，同时矫顽场也增大.介电常数和漏电流的测试表明，LNO/LSTO底电极上制备的PZT薄膜具有大的介电常数和漏电流. 关键词： PZT薄膜 铁电性 漏电流 0.3Sr_0.7TiO₃')" href="#">La_0.3Sr_0.7TiO₃     

Bi0.5Ba0.5FeO3 陶瓷的电性能及阻抗分析

以传统的固相反应法制备了Bi_0.5Ba_0.5FeO₃陶瓷,并采用X射线衍射仪、扫描电子显微镜、直流阻温测试仪和交流阻抗分析仪测试了Bi_0.5Ba_0.5FeO₃陶瓷的微结构和电性能.分析结果表明:Bi_0.5Ba_0.5FeO₃陶瓷具有立方钙钛矿结构,颗粒尺寸约1.0 μm;在16—280 ℃范围内,Bi_0.5Ba_0.5FeO₃陶瓷表现出明显的负温度系数热敏效应,其热敏常数、活化能分别为6490 K及0.558 eV;介电温谱揭示,在280 ℃下Bi_0.5Ba_0.5FeO₃陶瓷材料没有出现相变行为.对于交流阻抗谱,采用3个串联的RQ(R与Q为并联)等效部件来拟合分析,拟合结果表明拟合数据与实验数据高度匹配,且这3个等效部件分别代表晶界、晶粒和晶壳的贡献.3个部件中,晶粒对陶瓷电阻阻值的影响最大,晶壳贡献次之,晶界最小,且3个部件电阻值都显示出负温度系数效应.在25—115 ℃范围内,电学模量虚部峰频与阻抗虚部峰频始终不匹配,意味着Bi_0.5Ba_0.5FeO₃陶瓷体内部一直表现出局域导电机理. 关键词： 0.5Ba_0.5FeO₃陶瓷')" href="#">Bi_0.5Ba_0.5FeO₃陶瓷 电性能 阻抗分析     

Zn,Cd对CaTiO3：Pr3+的发光性质的影响

采用高温固相反应合成CaTiO₃:Pr³⁺、Zn₂TiO₄、Ca_0.7Zn_0.3-xCd_xTiO₃:Pr³⁺(x=0.01,0.03,0.05,0.07,0.09,0.1)红色系列粉末状发光材料。经X射线衍射检测其结构,CaTiO₃结构为正交晶系,其结果与JCPDS标准卡(42-423)相符。Zn₂TiO₄结构属立方晶系,结果与JCPDS标准卡(25-1164)一致。Ca_0.7Zn_0.3-xCd_xTiO₃:Pr³⁺(x=0.01,0.03,0.05,0.07,0.09,0.1)由两种物相组成,一种为CaTiO₃,另一种为Zn₂TiO₄。检测了材料的激发光谱和发射光谱。发现,在CaTiO₃:Pr³⁺中加入适量Zn可形成Zn₂TiO₄相,使材料的激发光谱在324nm附近的吸收增强。少量Cd可进入Zn₂TiO₄晶格,增强激发光谱在324nm附近的吸收,同时提高发射光谱的强度;但过量的Cd的加入会导致发射光谱强度下降。     

Ba0.5Sr0.5TiO3电子结构和光学性质的第一性原理研究

利用第一性原理研究了Ba_0.5Sr_0.5TiO₃的能带结构和光学性质.结果表明,导带和价带都来源于钛原子3d轨道和氧原子2p轨道的杂化.导带主要由钛原子的3d轨道贡献,价带主要由氧原子的2p轨道贡献.吸收系数为10⁵ cm^-1量级,且吸收主要集中在低能区.折射率为n（0）=2.1,结果与实验符合. 关键词： 第一性原理 能带结构 光学性质     

氧压对Ba0.6Sr0.4TiO3薄膜晶格常数的影响及BaTiO3/Ba0.6Sr0.4TiO3超晶格的制备

采用脉冲激光沉积(PLD)技术,经一系列的优化实验成功地制备了BaTiO₃(BT)和Ba_0.6Sr_0.4TiO₃(BST)单层膜.X射线衍射分析表明,在LaAlO₃(001)单晶平衬底上生长的BT和BST薄膜都是沿[001]取向的近外延生长.且随着氧压在10^-3—25 Pa范围内逐渐增大,BST薄膜的晶格常数与氧压之间近似满足Boltzmann函数关系.其次,在此优化条件下还 关键词： 超晶格 晶格常数 激光感生热电电压 脉冲激光沉积     

(La0.7Sr0.3MnO3)m(BiFeO3)n超晶格间隔的La0.7Sr0.3MnO3三明治结构制备及表征

采用射频磁控溅射的方法在SrTiO₃（001） 基片上制备了（La_0.7Sr_0.3MnO₃）_m（BiFeO₃）_n超晶格间隔的La_0.7Sr_0.3MnO₃三明治结构.X射线衍射分析证明（La_0.7Sr_0.3MnO_{关键词： 超晶格薄膜 电诱导效应 隧道效应}     

K负载Ce0.5Mn0.5O2催化剂对柴油机碳烟氧化性能的影响

采用柠檬酸络合法制备了不同KNO3负载量的xK-Ce_0.5Mn_0.5O₂系列催化剂,采用热重分析仪对其催化碳烟颗粒(PM)的活性进行评价,并用Coats-Redfern法进行氧化动力学分析,同时采用XRD,H2-TPR,Raman,XPS等技术对催化剂样品内部结构进行探究。结果表明:KNO₃负载使得少部分钾离子进入晶格内部,导致铈锰固溶体产生更多晶格缺陷,提高了催化剂中活性氧的含量。其余的KNO3则与Mn物种发生反应产生了具有更高催化活性的钾锰矿,改变了碳烟与催化剂的接触状态,提升了催化剂的活性。催化剂活性与KNO₃的负载量也有一定关系,当x=0.2时,催化剂的活性达到最佳,碳烟氧化所需要的活化能最低。     

Computational study on the half-metallicity in transition metal–oxide-incorporated 2D g-C3N4 nanosheets

In this study, based on the first-principles calculations, we systematically investigated the electronic and magnetic properties of the transition metal–oxide-incorporated 2D g-C₃N₄ nanosheet (labeled C₃N₄– TM–O, TM= Sc–Mn). The results suggest that the TM–O binds to g-C₃N₄ nanosheets strongly for all systems. We found that the 2D C₃N₄–TM–O framework is ferromagnetic for TM= Sc, Ti, V, Cr, while it is antiferromagnetic for TM= Mn. All the ferromagnetic systems exhibit the half-metallic property. Furthermore, Monte Carlo simulations based on the Heisenberg model suggest that the Curie temperatures (T_c) of the C₃N₄–TM–O (TM= Sc, Ti, V, Cr) framework are 169 K, 68 K, 203 K, and 190 K, respectively. Based on Bader charge analysis, we found that the origin of the half-metallicity at Fermi energy can be partially attributed to the transfer of electrons from TM atoms to the g-C₃N₄ nanosheet. In addition, we found that not only electrons but also holes can induce half-metallicity for 2D g-C₃N₄ nanosheets, which may help to understand the origin of half-metallicity for graphitic carbon nitride.     

聚酰亚胺/钽铌酸钾纳米颗粒复合材料结构与机械性能分子动力学模拟

利用多尺度建模方法构建了聚酰亚胺/钽铌酸钾纳米颗粒复合物模型, 通过分子动力学模拟研究了不同尺寸钽铌酸钾纳米颗粒(5.5, 8.0, 9.4, 10.5, 11.5 Å)对复合材料的结构、弹性模量和相互作用能的影响规律, 并通过计算纳米颗粒表面原子键能和单位表面积原子数目探究了复合物机械性能提高的内部机理. 聚酰亚胺和聚酰亚胺/钽铌酸钾复合材料的杨氏模量分别为2.91和3.17 GPa, 泊松比分别为0.37和0.35, 钽铌酸钾纳米颗粒的引入可以显著改善聚酰亚胺的机械性能. 纳米颗粒表面原子的键能为8.62-54.37 kJ·mol^-1, 表明颗粒与基体主要通过范德华力作用结合且有氢键存在. 计算结果表明, 相同掺杂比例下, 纳米颗粒尺寸越小, 纳米颗粒表面原子数目越大, 颗粒与基体作用更强, 杨氏模量的提高幅度越大, 尺寸效应越显著. 因此, 掺杂小尺寸纳米颗粒是提高聚酰亚胺机械性能的有效途径.     

W_(20)O_(58)(010)表面氢吸附机理的第一性原理研究

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,在广义梯度近似下,研究了W_(20)O_(58)晶胞、W_(20)O_(58)(010)表面结构及其氢吸附机理.计算结果表明:W_(20)O_(58)晶体理论带隙宽度为0.8 eV,为间接带隙,具有金属性.W_(20)O_(58)晶体中W—O共振较强,以共价键居多.W_(20)O_(58)(010)表面有WO终止(010)表面和O终止(010)表面,表面结构优化后使得W—O键长和W—O—W键角改变,从而实现表面弛豫.分别计算了H_2分子吸附在WO终止(001)表面和O终止(001)表面的WO-L-O_(1c),WO-V-O_(1c),WO-L-O_(2c),WO-V-O_(2c),O-L-O_(1c)和O-V-O_(1c)六种吸附构型,其中WO-L-O_(1c),WO-V-O_(1c)和WO-L-O_(2c)这三种吸附构型不稳定;而WO-V-O_(2c),O-L-O_(1c)和O-V-O_(1c)这三种吸附构型都很稳定,H_2分子都解离成两个H原子,吸附能均为负值,分别为-1.164,-1.021和-3.11 eV.WO-V-O_(2c)吸附构型的两个H原子分别吸附在O和W原子上;O-L-O_(1c)吸附构型的两个H原子,一个与O原子成键,另一个远离了表面.其中O-V-O_(1c)吸附构型最稳定,两个H原子失去电子,为O原子提供电子.分析其吸附前后的态密度,H的1s轨道电子与O的2p,2s轨道电子相互作用,均形成了一些较强的成键电子峰,两个H原子分别与O_(1c)形成化学键,最终吸附反应生成了一个H_2O分子,同时产生了一个表面氧空位.     

Structural and electrical characterisation of La0.5Ca0.5MnO3 thin films grown by pulsed laser deposition

Thin films of perovskite manganite, with nominal composition La_0.5Ca_0.5MnO₃, have been prepared by pulsed laser deposition on (1 0 0) SrTiO₃, (1 0 0) LaAlO₃, (1 0 0) Si and YSZ/CeO₂-buffered (1 0 0) Si substrates. Structural and electrical characterisation was performed on the films. The magneto-transport properties of all the thin films depart from the bulk behaviour. The LCMO film grown on buffered Si shows an insulator–metallic transition around 130–150 K while the one deposited directly on Si displayed a similar behaviour under a melting field of 1 T. However, that transition is absent in the films grown on LAO and STO. We suggest that appropriate stress values induced by the substrate favour the formation of metallic percolative paths.     

Picosecond nonlinear optical response of Ba0.5Sr0.5TiO3 thin films fabricated by pulsed laser deposition

Well-crystallized Ba_0.5Sr_0.5TiO₃ thin films with good surface morphology were prepared on MgO(1 0 0) substrates by pulsed laser deposition technique at a deposition temperature of 800 °C under the oxygen pressure of 2 × 10⁻³ Pa. X-ray diffraction and atomic force microscopy were used to characterize the films. The full width at half maximum of the (0 0 2) Ba_0.5Sr_0.5TiO₃ rocking curve and the root-mean-square surface roughness within the 5 μm × 5 μm area were 0.542° and 0.555 nm, respectively. The nonlinear optical properties of the films were determined by a single beam Z-scan method at a wavelength of 532 nm with laser duration of 55 ps. The results show that Ba_0.5Sr_0.5TiO₃ thin films exhibit a fast third-order nonlinear optical response with the nonlinear refractive index and nonlinear absorption coefficient being n₂ = 5.04 × 10⁻⁶ cm²/kW and β = 3.59 × 10⁻⁶ (m/W), respectively.     

Mechanical anisotropy and electronic properties of X2N2 (XH2 ): first-principles calculations*

The mechanical anisotropy, structural properties, electronic band structures and thermal properties of C₂ N₂ (CH₂ ), Si₂ N₂ (SiH₂ ) and Ge₂ N₂ (GeH₂ ) are detailed and investigated in this work. The novel silicon nitride phase Si₂ N₂ (SiH₂ ) and germanium nitride phase Ge₂ N₂ (GeH₂ ) in the Cmc 2₁ structure are proposed in this work. The novel proposed Si₂ N₂ (SiH₂ ) and Ge₂ N₂ (GeH₂ ) are both mechanically and dynamically stable. The electronic band calculation of the HSE06 hybrid functional shows that C₂ N₂ (CH₂ ), Si₂ N₂ (SiH₂ ) and Ge₂ N₂ (GeH₂ ) are all wide band gap semiconductor materials, and C₂ N₂ (CH₂ ) and Si₂ N₂ (SiH₂ ) are direct band gap semiconductor materials, while Ge₂ N₂ (GeH₂ ) is a quasi-direct band gap semiconductor material, the band gap of C₂ N₂ (CH₂ ), Si₂ N₂ (SiH₂ ) and Ge₂ N₂ (GeH₂ ) are 5.634 eV, 3.013 eV, and 2.377 eV, respectively. The three-dimensional and plane distributions of Young’s modulus, shear modulus and Poisson’s ratio of C₂ N₂ (CH₂ ), Si₂ N₂ (SiH₂ ) and Ge₂ N₂ (GeH₂ ) show that these materials have different degrees of mechanical anisotropy. The order of Young’s modulus of Si₂ N₂ (SiH₂ ) and Ge₂ N₂ (GeH₂ ) in different directions is different from that of C₂ N₂ (CH₂ ). When the tensile axis is in a particular direction, the order of the Young’s modulus of Si₂ N₂ (SiH₂ ): E _[110] <E _[120] <E _[111] <E _[101] <E _[010] =E _[100] <E _[011] <E _[001], and the order of the Young’s modulus of Ge₂ N₂ (GeH₂ ): E _[110] <E _[111] <E _[101] <E _[120] <E _[100] <E _[010] <E _[011] <E _[001] .     

Charge ordering characteristics in Y0.5Ca0.5MnO3 manganite

The charge ordering characteristics in Y_0.5Ca_0.5MnO₃ manganite, prepared by sol–gel process, have been investigated experimentally. It is found that the superlattice diffractions appear in the electron diffraction patterns recorded at low temperatures, while only basic Brag diffraction spots can be observed when temperature is higher than 300 K. This provides direct evidence for the existence of charge ordering in Y_0.5Ca_0.5MnO₃. The magnetization and specific heat measurements indicate the charge ordering temperature of Y_0.5Ca_0.5MnO₃ is 290 K, around which both the magnetization and specific heat reveal anomalous behaviors. We also observed that the MnO bond length changed remarkably and the effective number of carriers reduced prominently with decreasing temperature around charge ordering temperature through transform infrared spectra measurements.     

Electronic conduction properties of Au/C60/p-Si and C60/Au/p-Si sandwich structures: I–V and transducer characteristics

Gold-fullerite [C₆₀]-silicon (p-type) sandwich structures have been fabricated in order to investigate intrinsic cross-sectional and planar electronic conductive properties, in particular the C₆₀/p-Si p–n heterojunction. The turn-on voltage of this p–n heterojunction lies in the range 0.25–0.27 V. The I–V characteristics of the Au/C₆₀/p-Si structure are mostly defined by the bulk specific resistance of the fullerite crystal film itself (6×10⁷ Ω cm). I–V curves in the C₆₀/Au/p-Si structure are shown to be ohmic. Au/C₆₀/p-Si sandwiches irradiated with swift (300 MeV) heavy ions, (⁸⁴Kr¹⁴⁺) to a total fluence 10¹⁰ ion/cm² yield structures which are sensitive to ambient air pressure, specifically in the case of a transverse contact configuration, and if one of the contacts is located on the irradiated part of the fullerite film. The sandwich-structure sensitivity to pressure is 5×10⁻⁶ Pa⁻¹. This exceeds the sensitivity of conventional silicon pressure transducers by almost three orders of magnitude.