Heusler合金Fe2CrGa的磁性与结构

采用KKR-CPA-LDA方法研究了不同混乱占位时Fe₂CrGa合金基态的电子结构和磁结构. 基态能量表明Fe₂CrGa合金更倾向于形成Hg₂CuTi型有序结构,而不是L2₁结构. 能态密度(DOS)分析进一步揭示受晶体场影响的磁性原子内部交换作用是使Fe₂CrGa合金形成 Hg₂CuTi型有序结构的主要原因.测量了不同热处理所得Fe₂CrGa合金的居里温度和分子磁矩, 发现原子占位有序化可以在137K温度范围内调控合金的居里温度.分子磁矩随有序化占位也有相应变化, 分布在2.28μ_B/f.u.—2.48μ_B/f.u.之间.理论计算和实验对比可证明Fe₂CrGa合金是Hg₂CuTi型Heusler合金.     

Heusler合金Li_2AlX(X=Ga,In)的晶格动力学和电子特性（英文）

本文计算了 Heusler合金Li_2AlGa和Li_2AlIn的晶格参数、体积模量、体积模量的一阶导数、电子能带结构、声子色散曲线和声子态密度,并与密度泛函理论中的广义梯度近似计算结果进行比较.计算的晶格参数与文献有很好的一致性.两个Heusler合金的电子能带结构表明它们是半金属结构.并利用声子色散曲线和声子密度图研究Heusler合金晶格动力学.Li_2AlGa和Li_2AlIn Heusler合金在基态呈现动力学稳定.     

乙醇在TiO2(110)表面光催化解离的动力学和超快电子动态学 (cited: 2)

采用实时双光子光电子能谱和时间分辨双光子光电子能谱技术分别研究了乙醇在该表面光催化解离的动力学和超快电子动态学过程. 通过测量与乙醇光催化解离相关的电子激发态随时间的演化,发现这个反应满足分型动力学. 乙醇在还原性TiO₂(110)上的光催化解离比在氧化性表面快,这归结于缺陷的存在降低了反应能垒. 这样一个反应的加速过程很可能是与缺陷电子相关的. 通过干涉双脉冲相关的测量,得到了乙醇-TiO₂界面电子激发态的超快动态学. 与甲醇的情况类似,这个电子激发态的寿命为24 fs. 激发态的出现为TiO₂和它周围环境的电子转移提供了一个通道.     

Heusler合金Co2TiSn的磁性与输运性能

通过对Heusler合金Co₂TiSn磁性和输运性能的实验研究，发现低场中Co_{2< /sub>TiSn呈现出亚铁磁性；电阻和霍尔电阻率在温度低于8K时均出现异常.同时分析了电输 运的散射机制，并对反常霍尔效应产生的机制进行了探讨. 关键词： Heusler合金 磁性 输运性能}     

花状NaY(MoO4)2的合成和(MoO4)2:Eu3+的光学性质

用微波辅助水热-煅烧法成功合成了花状NaY(MoO₄)₂颗粒,用XRD、XPS、FESEM进行了表征,提出了花状NaY(MoO₄)₂颗粒可能的形成机理. 采用相同的方法合成了NaY(MoO₄)₂:Eu³⁺荧光体,该荧光材料在612 nm处有一个强的发射峰,可用作白色发光二极管的红色磷光剂. 此外,微波辅助水热-煅烧法可能发展成为制备其他花状稀土钼酸盐的有效途径.     

NaREO2 (RE= Lu，Y) 的制备及其结构的研究

用高温固相法制备了NaLuO₂和NaYO₂晶体粉体.制备纯相的NaLuO₂粉体晶体困难，而制备纯相NaYO₂粉体晶体相对容易.为了测定NaLuO₂产物中含少量Lu₂O₃不纯相的量，用X射线衍射绝标法确定了样品中这两者的重量比和谱峰比的关系，得到了绝标法常数k^Lu₂O₃相似文献   

非晶SnO2：(Cu，In)薄膜的荧光特性及带尾态

用反应蒸发法在玻璃等衬底上制备出铜和铟掺杂的氧化锡SnO₂：(Cu,In)薄膜.对制备薄膜的发光性质做了研究,制备样品为非晶态,具无定形结构.测量了薄膜在220—1100nm范围的透过率,得到的带隙宽度E^opt_g=4.645eV.室温条件下对样品进行光致发光测量,得到了显著的紫外(276—550nm)蓝绿光连续谱,通过发光谱的研究给出了这种材料的隙态分布.     

掺稀土元素(Y，La)的γ-Si3N4的电子结构和光学性质

采用基于密度泛函的平面赝势方法(PWP)和广义梯度近似(GGA)，计算了未掺杂和掺杂稀土(Y，La)的γ-Si₃N₄中N-Y(La)键的布居值和它们的键长、掺杂后能带结构和态密度.发现掺杂后的带隙要减小，并且可能形成新的半导体，这将为找到新的半导体提供一个方向.还进一步研究了掺杂稀土(Y，La)后的光学性质，掺杂后有更高的静态介电常数，可以作为新的介电材料和好的折射材料，这对于一定的光学元件有潜在的应用前景.     

第2系列ZrO2(Y2O3)薄膜的慢正电子研究

用慢正电子技术研究了在溅射时不加偏压,衬底加热300℃,纯Ar气氛下制备的用Y_{2O3稳定的ZrO2薄膜材料(简称YSZ薄膜),发现了YSZ薄膜在不同 深度处的缺陷分布情况,退火温度对YSZ薄膜缺陷有影响.简要讨论了致密、优质YSZ薄膜的 制备方法.}     

TiY2N@C80电子结构的第一性原理研究

采用第一性原理方法研究了TiY₂N@C₈₀分子的几何、振动和电子性质．理论计算结果表明TiY₂N@C₈₀分子的电子结构性质明显与Sc₃N@C₈₀和Y₃N@C₈₀的不同,而与TiSc₂N@C₈₀相近．对TiY₂N@C₈₀分子进行载流子掺杂时,其磁性     

Electronic structure and half-metallicity in Heusler alloys Fe2YB (Y=Ti, V, Mn, Cr)

The electronic structure and magnetic properties of B-based Heusler alloys Fe₂YB (Y=Ti, V, Cr and Mn) have been studied theoretically. These alloys are all ferrimagnets except for Fe₂VB. The latter has 24 valence electrons and is a paramagnetic semimetal. Fe₂CrB is predicted to be half-metals at equilibrium lattice constant. The spin polarization of Fe₂MnB is also quite high. The calculated total moments are 1.00 μ_B for Fe₂CrB and 2.04 μ_B for Fe₂MnB. In Fe₂CrB and Fe₂MnB, the total moments are mainly determined by the partial moment of Cr or Mn. The Fe moment is relatively small and antiparallel to that of Cr or Mn. Under uniform lattice distortion, the half-metallicity of Fe₂CrB is more stable than Fe₂MnB, which is related to the detailed DOS structure of them near E_F.     

Theoretical investigation of Cu-containing materials with different valence structure types: BaCu2S2, Li2CuSb,and LiCuS

Optoelectronics research requires cheap materials with a broad spectrum of optical, electronic, and structural properties. The class of Heusler compounds and ternary structures provide many possibilities for finding alternative group IV and III–V semiconductor compounds. This study introduces wider band gap materials for use in solar cells as an alternative to cadmium sulfide buffer layers. The buffer layer is inserted between the absorber layer (p-type) and the transparent window layer (n-type) to enhance the maximum amount of light transmission. Reasonable calculations are reported for the band gaps of copper-containing materials: LiCuS, BaCu₂S₂, and Li₂CuSb. Previous optical analysis measurements of these films determined that the band gaps were 1.8 and 1.9 eV for BaCu₂S₂ and LiCuS, respectively. In general, semiconductor compounds have been studied theoretically, but there are major differences between the experimental and theoretically calculated band gaps. A suitable calculation method for semiconductor compounds is described in this study. For the first time, calculations based on the Engel and Vosko method are introduced for these semiconductor compounds. This method yields band gaps that are comparable to the experimental values, which facilitate the development of microscopic analyses of these compounds. Direct band gaps of 1.15 and 1.7 eV were obtained for BaCu₂S₂ and LiCuS, respectively, whereas the indirect band gap was 0.7 eV for Li₂CuSb.     

Electronic structures,magnetic properties and half-metallicity in Heusler alloys Zr2IrZ (Z = Al,Ga, In)

The electronic structures, magnetic properties and half-metallicity in Zr₂IrZ (Z = Al, Ga, In) alloys with the Hg₂CuTi-type structure were systematically investigated by using the first-principle calculations. Zr₂IrZ (Z = Al, Ga, In) alloys are predicted to be half-metallic ferrimagnets which are quite robust against hydrostatic strain and tetragonal deformation. The total magnetic moment of Zr₂IrZ (Z = Al, Ga, In) alloys mainly originates from the 4d electrons of Zr atoms and follows the conventional Slater-Pauling rule: M_t = Z_t−18. (M_t is the total magnetic moment per unit cell and Z_t is the valence concentration). The origin of the band gap for Zr₂IrZ (Z = Al, Ga, In) alloys is also well studied. Unconventionally, Zr₂Ir-based alloys contain element with 5d valence electrons, which implies a wider field to search for new half-metallic materials.     

Half-metallicity in Fe-based Heusler alloys Fe2TiZ (Z = Ga,Ge, As,In, Sn and Sb)

The electronic structure and magnetic properties of new Fe-based Heusler alloys Fe₂TiZ (Z = Ga, Ge, As, In, Sn and Sb) have been studied by first-principles calculations. In these alloys, the 24-electron Fe₂TiGe, Fe₂TiSn are nonmagnetic semiconductors and other compounds are all ferrimagnetic metals. Fe₂TiAs and Fe₂TiSb are predicted to be half-metals with 100% spin polarization. The spin polarization ratio in Fe₂TiGa and Fe₂TiIn is also quite high. The calculated total moment for Fe₂TiAs and Fe₂TiSb is 1 μ_B, which is mainly determined by the Fe partial moment. The half-metallicity of Fe₂TiSb is stable under lattice distortion. The spin polarization of Fe₂TiSb is found to be 100% for the lattice variation in a range of 5.6–6.1 Å, which is attractive in practical applications.     

Preparation and characterization of Cu(In,Ga)(Se,S)2 films without selenization by co-sputtering from Cu(In,Ga)Se2 quaternary and In2S3 targets

In this study, Cu(In,Ga)(Se,S)₂ (CIGSS) thin films were deposited onto a bi-layer Mo coated soda-lime glass by co-sputtering a chalcopyrite Cu(In,Ga)Se₂ (CIGS) quaternary alloy target and an In₂S₃ binary target. A one-stage annealing process was performed to form CIGSS chalcopyrite phase without post-selenization. Experimental results show that CIGSS films were prepared by the proposed co-sputter process via CIGS (70 W by radio frequency) and In₂S₃ (30 W by direct current) with a substrate temperature of 373 K, working pressure of 0.67 Pa, and one-stage annealing at 798 K for 30 min. The stoichiometry ratios of the CIGSS film were Cu/(In + Ga) = 0.92, Ga/(In + Ga) = 0.26, and Se/(S) = 0.49 that approached device-quality stoichiometry ratio (Cu/(In + Ga) < 0.95, Ga/(In + Ga) < 0.3, and (Se/S) ≈ 0.5). The resistivity of the sample was 14.8 Ω cm, with a carrier concentration of 3.4 × 10¹⁷ cm⁻³ and mobility of 1.2 cm² V⁻¹ s⁻¹. The resulting film exhibited p-type conductivity with a double graded band-gap structure.     

铁基Heusler合金Fe2Co1-xCrxSi的结构、磁性和输运性质的研究

基于多种实验手段和能带计算的方法, 对四元合金Fe₂Co_1-xCr_xSi的晶体结构、 磁性、输运性质及能带结构进行了研究. 研究发现, 随着Cr的增加, 合金Fe₂Co_1-xCr_xSi保持了高度有序结构, 逐渐从Hg₂CuTi结构的Fe₂CoSi 过渡到L2₁结构的Fe₂CrSi; 由于次晶格网络的破坏, 居里温度逐渐下降; 系列合金的分子磁矩呈现线性下降, 符合半金属特性; 剩余电阻比率与原子占位有序程度密切相关, 呈现两端大、 中间小的特点. 在Cr替代Co的过程中, 材料半金属能隙逐渐打开, 表现半金属特征. 同时费米能级从Fe₂CoSi半金属能隙的价带顶上移至Fe₂CrSi能隙的导带底. 最大的能隙宽度出现在x= 0.75处, 这表明四元合金有可能成为具有更高自旋极化率和更强抗干扰能力的自旋电子学材料.     

Density Functional Theory Study on Electronic and Magnetic Properties of Mn-doped (MgO)n (n=2～10) Clusters

利用密度泛函理论方法优化了纯的和M_n原子掺杂的(MgO)_n (n=2～10)团簇的几何结构. 在Mn原子掺杂的氧化镁结构中, 获得了一系列的同分异构体和与之相对应的总能量.MnMg_n-1O_n(n=2～10)的几何构型显示Mn原子优先取代低配位的Mg原子. 结构稳定性分析表明,除了(MgO)₁₀团簇外,其它纯的和掺杂结构的平均结合能均随着团簇的增大而增强. MnMg_n-1O_n团簇的二阶能量差结果表明MnMg₅O₆和MnMg₈O₉比相邻的团簇表现出更高的相对稳定性. 除了MnMgO₂团簇的磁矩为3.00 μB外,其它掺杂结构的磁矩均为5 μB左右. 它们的磁性主要受电荷转移大小、原子在结构中的位置以及结构尺寸所影响.     

New observation of the , 1Δg, and 2Πg states and molecular constants with all Li2, Li2, and LiLi data

This paper reports our new observation of the , 1³Δ_g (v = 2–4), and 2³Π_g (v = 2–8) states of ⁶Li⁷Li by continuous wave perturbation facilitated optical–optical double resonance spectroscopy. Combining our new experimental term values of ⁶Li⁷Li with the available experimental data of ⁶Li₂ and ⁷Li₂, molecular constants and potential energy curves by Rydberg–Klein–Rees and direct-potential-fit techniques have been determined. Born-Oppenheimer breakdown parameters of the Li₂ 1³Δ_g and 2³Π_g states are calculated.     

Synthesis and CO2 capture property of high aspect-ratio Li2ZrO3 nanotubes arrays

High aspect-ratio Li₂ZrO₃ nanotubes were prepared by hydrothermal method using ZrO₂ nanotubes layers as templates. Characterizations of SEM, XRD, TEM and CO₂ adsorption were performed. The results showed that tetragonal Li₂ZrO₃ nanotubes arrays containing a little monoclinic ZrO₂ can be obtained using this simple method. The mean diameter of the nanotubes is approximately 150 nm and the corresponding specific surface area is 57.9 m² g⁻¹. Moreover, the obtained Li₂ZrO₃ nanotubes were thermally analyzed under a CO₂ flow to evaluate their CO₂ capture property. It was found that the as-prepared Li₂ZrO₃ nanotubes arrays would be an effective acceptor for CO₂ at high temperature.