快离子导体AgxTiS2中Ag+离子－空位的二维基态结构与能量性质研究

根据Ag⁺离子-空位的二维有序结构建立了三维晶胞模型.采用局域密度近似下的平面波赝势方法,对有序Ag_xTiS₂(x=0,1/4,1/3,1/2,2/3,3/4,1)系列进行了几何结构优化和总能量计算,并与Li_xTiS₂系列进行了对比研究.有序Ag_xTiS₂系统的晶格参量增量Δa_{关键词： x}TiS₂')" href="#">Ag_xTiS₂ 有序—无序相变 离子扩散 第一性原理计算     

Effects of Fe2+ substitution on magnetic and dielectric properties of CdCr2S4

The magnetic and dielectric properties of polycrystalline Cd_{1 - x}Fe_xCr₂S₄ (0 ≤ x ≤ 0.9) are investigated. Upon substitution of Cd by Fe, the Curie temperature (T_C) is increased while the saturation magnetization is decreased. A low doping level of Fe increases the permittivity, while a high doping level decreases the permittivity, which is explained by the internal barrier layer capacitor model. Kinks are observed in the temperature-dependent permittivity and loss tangent near T_C for the samples with x= 0.5, 0.7, 0.9, implying the existence of the magnetodielectric effect. Furthermore, with the increase of Fe content, a decrease of anomaly deviation rate induced by internal molecular field is revealed in the permittivity, while an increase is observed for the loss tangent.     

Structural studies and T c dependence in La2−x Dy x Ca y Ba2Cu4+y O z type mixed oxide superconductors

A new series of mixed oxide superconductors with the stoichiometric composition La_2−x Dy _x Ca _y Ba₂Cu_4+y O _z (x=0.0 − 0.5, y=2x) has been studied for structural and superconductiong properties. Our earlier studies on La_2−x (Y/Er) _x Ca _y Ba₂Cu_4+y O _z series, show a strong dependence of T _c on hole concentration (p _sh). In the present work, the results of the analysis of the neutron diffraction measurements at room temprerature on x=0.3 and 0.5 samples are reported. It is interesting to know that Ca substitutes for both La and Ba site with concomitant displacement of La onto Ba site. Superconductivity studies show that maximum T _c is obtained for x=0.5, y=1.0 sample (T _c ∼ 75 K), for La_1.5Dy_0.5Ca₁Ba₂Cu₅O _z (La-2125).     

Effects of the sputtering power on the crystalline structure and optical properties of the silver oxide films deposited using direct-current reactive magnetron sputtering

This paper reports that a series of silver oxide (Ag_xO) films are deposited on glass substrates by direct-current reactive magnetron sputtering at a substrate temperature of 250 oC and an oxygen flux ratio of 15:18 by modifying the sputtering power (SP). The Ag_xO films deposited apparently show a structural evolution from cubic biphased (AgO + Ag₂O) to cubic single-phased (Ag₂O), and to biphased (Ag₂O + AgO) structure. Notably, the cubic single-phased Ag₂O film is deposited at the SP = 105 W and an AgO phase with <220> orientation discerned in the Ag_xO films deposited using the SP > 105 W. The transmissivity and reflectivity of the Ag_xO films in transparent region decrease with the increase the SP, whereas the absorptivity inversely increases with the increase of the SP. These results may be due to the structural evolution and the increasing film thickness. A redshift of the films' absorption edges determined in terms of Tauc formula clearly occurs from 3.1 eV to 2.73 eV with the increase of the SP.     

纤锌矿BexZn1-xO合金能隙弯曲系数的第一原理研究

采用密度泛函理论框架下的第一性原理平面波超软赝势方法, 对纤锌矿Be_xZn_1-xO合金进行能隙特性、弯曲系数和结构参数的计算. 结果表明: Be_xZn_1-xO合金的能隙和弯曲系数都随Be掺杂组分的增大而增大. 通过修正Be_xZn_1-xO合金的能隙值得知其合金弯曲系数b为6.02 eV, 这与实验值接近. 纤锌矿Be_xZn_1-xO合金的能隙弯曲系数过大主要来源于体积形变和电荷转移的贡献. 文中还分析了Be_xZn_1-xO合金的晶格常数、 平均键长和平均次近邻原子距离与Be组分的关系.     

Ce4+离子在Ca2SnO4一维结构基质中的电荷迁移光谱研究

利用高温固相反应法制备了Ca₂Sn_1-xCe_xO₄和Ca_2-ySr_ySn_1-xCe_xO₄一维结构发光体. XPS结果显示 Ca₂SnO₄拥有两种结合能分别为5277 eV和5293 关键词： 2Sn_1-xCe_xO₄')" href="#">Ca₂Sn_1-xCe_xO₄ 2-ySr_ySn_1-xCe_xO₄')" href="#">Ca_2-ySr_ySn_1-xCe_xO₄ 一维结构 电荷迁移光谱     

熔体旋甩法合成n型(Bi_(0.85)Sb_(0.15))_2(Te_(1-x)Se_x)_3化合物的微结构及热电性能

采用熔体旋甩结合放电等离子烧结(MS-SPS)技术制备了单相n型四元(Bi0.85Sb0.15)2(Te1-xSex)3(x=0.15,0.17,0.19,0.21)化合物,并对所得样品的微结构和热电传输性能进行了系统研究.样品自由断裂面的场发射扫描电子显微镜及抛光面的背散射电子成分分析表明:块体材料晶粒细小,晶粒排列紧密,成分分布均匀且相结构单一,样品中存在大量10—100nm的层状结构.随着Se含量x的增加,样品的电导率和热导率逐渐增加,而Seebeck系数逐渐降低.相比商业应用的区熔材料,MS-SPS方法合成的高Se组成的样品均在425K后表现出更高的ZT值,其中(Bi0.85Sb0.15)2(Te0.83Se0.17)3样品具有最高的ZT值,在360K可达到0.96,并在320—500K均保持较高的ZT值,500K时其ZT值相比区熔材料提高了48%.此外,通过调节Se的含量,可以有效地调控材料的ZT峰值出现的温度段,这对多级或梯度热电器件的制备具有重要意义.     

制备工艺对Zn1-xMgxO薄膜结构及光学性能的影响

采用脉冲激光沉积（PLD）方法在单晶Si（100）衬底上沿c轴方向生长单晶Zn_1-xMg_xO薄膜,通过X射线衍射（XRD）、原子力显微镜（AFM）、扫描电镜（SEM）和荧光光谱（PL）研究了膜厚、Mg含量、退火温度及氧气氛等制备工艺对Zn_1-xMg_xO薄膜的结构、形貌和光学性质的影响.实验结果表明,Mg含量x≤0.15时, Zn_{关键词： 1-x}Mg_xO薄膜')" href="#">Zn_1-xMg_xO薄膜 制备工艺 结构 光学性质     

Numerical analysis of the short-circuit current density in GaInAsSb thermophotovoltaic diodes

In this paper, a simulation and analysis on the short-circuit current density (J_sc) of the P-GaSb window/P-Ga_xIn_1−xAs_1−ySb_y emitter/N-Ga_xIn_1−xAs_1−ySb_y base/N-GaSb substrate structure is performed. The simulations are carried out with a fixed spectral control filter at a radiator temperature (T_rad) of 950 °C, diode temperature (T_dio) of 27 °C and diode bandgap (E_g) of 0.5 eV. The radiation photons are injected from the front P-side. Expressions for minority carrier mobility and absorption coefficient of Ga_xIn_1−xAs_1−ySb_y semiconductors are derived from Caughey–Thomas and Adachi’s model, respectively. The P-Ga_xIn_1−xAs_1−ySb_y emitter with a much longer diffusion length is adopted as the main optical absorption region and the N-Ga_xIn_1−xAs_1−ySb_y base region contribute little to J_sc. The effect of P-GaSb window and P-Ga_xIn_1−xAs_1−ySb_y emitter region parameters on J_sc is mainly analyzed. Dependence of J_sc on thickness and carrier concentration of the window are analyzed; these two parameters need to be properly selected to improve J_sc. Contributions from the main carrier recombination mechanisms in the emitter region are considered; J_sc can be improved by suppressing the carrier recombination rate. Dependence of J_sc on the carrier concentration and layer thickness of the emitter P-region are also analyzed; these two parameters have strong effect on J_sc. Moreover, adding a back surface reflector (BSR) to the diode can improve J_sc. The simulated results are compared with the available experimental data and are found to be in good agreement. These theoretical simulations help us to better understand the electro-optical behavior of Ga_xIn_1−xAs_1−ySb_y TPV diode and can be utilized for performance enhancement through optimization of the device structure.     

Pb1－xMnxSe薄膜的光学特性

采用分子束外延的方法在BaF₂(111)衬底上制备出了高质量的Pb_1-xMn_xSe(0≤x≤0.0681)薄膜.X射线衍射结果表明，Pb₁-xMn_xSe薄膜为立方相NaCl型结构，没有观察到MnSe相分离现象，薄膜的取向为平行于衬底(111)晶面.晶格常数随着Mn含量的增加逐渐减小，Mn含量由Vegard公式得到.通 关键词： 1-xMn_xSe外延薄膜')" href="#">Pb_1-xMn_xSe外延薄膜 透射光谱 带隙 折射率     

Bi2Te3-xSex(x≤3)同晶化合物电子结构的第一性原理研究

本文采用基于密度泛函理论的第一性原理全势能线性缀加平面波方法(FLAPW),分析了Bi₂Te_3-xSe_x体系中各原子自旋轨道耦合(SOI)的p_1/2修正对体系性质的影响,并对Bi₂Te_3-xSe_x(x≤3)同晶化合物的电子特性进行系统的理论研究,首次计算出Bi₂S 关键词： 2Te_3-xSe_x(x≤3)同晶化合物')" href="#">Bi₂Te_3-xSe_x(x≤3)同晶化合物 第一性原理 电子结构 自旋轨道耦合     

Co(S1-xSex)2系统中的铁磁量子相变

针对Co(S_1-xSe_x)₂系统在x=0.11附近发生的铁磁金属到顺磁金属相变,制备了一系列不同Se替代浓度的多晶样品.通过对其结构和电阻率-温度ρ(T)关系的系统观测,结果发现,样品铁磁相变温度T_C随着Se替代浓度x值的增加,以(1-x)^1/2关系单调下降,其二级铁磁相变转变为一级相变 关键词： 量子相变 自旋量子涨落 1-xSe_x)₂')" href="#">Co(S_1-xSe_x)₂     

插层化合物LixTiS2中Li离子-空位二维有序结构稳定性的第一性原理研究

根据局域密度近似下的密度泛函理论，用第一性原理方法对TiS₂，LiTiS₂和Li_xTiS₂(x=1/4, 1/3, 1/2, 2/3, 3/4)有序系统进行了几何优化和总能量计算.将计算结果与已有的实验和理论结果进行了对比，得到的归一化结构参量增量Δa₀和Δc₀随离子浓度单调地增加，与实验结果符合较好.Li_{关键词： x}TiS₂')" href="#">Li_xTiS₂ 有序结构 第一性原理计算 密度泛函理论     

Ti1－xCrxO2±δ体系的相关系、晶体结构和磁性能研究

采用溶胶凝胶法制备了Ti_1-xCr_xO_2±δ体系系列样品.利用扫描电子显微镜(SEM)，X射线光电子能谱(XPS)，粉末X射线衍射分析(XRD)方法研究了Ti_1-xCr_xO_2±δ系列样品的颗粒尺寸、形貌、组分化学态、相关系和固溶区范围；并利用超导量子干涉磁强计对样品的磁性能进行了研究.采用Rietveld结构精修的方法研究了Cr的不同掺杂量对TiO₂晶体结构的影响，研究表明，1000℃烧结的样品的固溶区范围是x=0—0.03，为金红石单相；随着Cr掺杂量的增加，金红石相晶胞参数规律性地减小；当x>0.03，为金红石相和CrO₂相两相共存.综合XRD和磁性测量结果，500℃烧结的样品的固溶区范围是x=0—0.02，为锐钛矿单相；随着Cr掺杂量的增加，锐钛矿相晶胞参数规律性地减小；当x≥0.04，为锐钛矿相和绿铬矿相(Cr₂O₃)两相共存.XPS实验结果表明，500℃和1000℃退火的样品中Cr都是以Cr⁺³和Cr⁺⁶两种化学态存在，1000℃烧结的样品中可能有更多的Cr³⁺转化为Cr⁶⁺.根据M-H和M-T曲线的测试结果发现，本文500℃烧结的Ti_1-xCr_xO_2±δ体系样品当x=0—0.02时，为室温铁磁性.当x≥0.04时，由铁磁相和顺磁相所组成，在低温下有较强的铁磁性；室温下主要是顺磁相，铁磁相只占据很小的体积分数. 关键词： 1-xCr_xO_2±δ体系')" href="#">Ti_1-xCr_xO_2±δ体系 相关系 固溶区 磁性能     

Zn$lt;sub$gt;1-$lt;i$gt;x$lt;/i$gt;$lt;/sub$gt;Mg$lt;sub$gt;$lt;i$gt;x$lt;/i$gt;$lt;/sub$gt;O薄膜的光致发光特性研究

采用脉冲激光沉积方法在单晶Si（100）衬底上制备出c轴取向的Zn_1-xMg_xO单晶薄膜,通过荧光光谱仪研究了薄膜的光致发光特性.实验结果表明,Mg含量增加,Zn_1-xMg_xO单晶薄膜的紫外发光峰蓝移,发光峰强度减弱,缺陷发光强度增强.同时发现,由于Mg的掺杂,引入了一些束缚能较大的局域束缚态.对于氧气氛下制备的样品,实验发现紫外峰和绿光带发光峰同时增强,但是R值减小,紫外峰红移.对绿光发光机理研究发现,绿光发光带主要与锌空位、氧间隙（O_i）或锌位氧（O_Zn）等缺陷有关,它是由多个缺陷发光峰组成,各缺陷发光峰强度相对变化导致了绿光发光带的整体移动. 关键词： 1-xMg_xO薄膜')" href="#">Zn_1-xMg_xO薄膜 光致发光 脉冲激光沉积     

组合结构化合物Ho2Ni7-xFex(x=0-3.0)的晶体结构、结构转变和磁性

在金属间化合物的结构演变中,原子尺寸因素起着重要的作用.由于密堆积效应,不同原子半径比的元素往往形成不同的结构.而自由电子填充于原子构成的晶体结构的间隙中,它对化合物的结构也有影响.基于组合结构化合物Ho2Ni7-xFex,结合原子尺寸与自由电子对晶体结构的不同影响,文章探讨一种单位体积内自由电子浓度的经验方法来判断Ho2Ni7-xFex化合物中两种异构体间的转变.随着Fe含量的增加,Ho2Ni7-xFex化合物先结晶成Gd2Co7型三方结构,然后结晶成Ce2Ni7型六方结构.利用Rietveld精修技术和磁测量,获得了化合物的晶体结构参数和饱和磁化强度.化合物晶胞常数随Fe含量增加而增加,饱和磁化强度则随之减少(dMs/dx=-2).分析结果表明,单位体积内自由电子浓度更高,化合物形成三方结构,反之则形成六方结构.     

Pr2Fe14(C,B)/α-(Fe,Co)型纳米晶复合磁体的结构与磁性

研究了Pr_xFe_82-x-yTi_yCo₁₀B₄C₄ (x=9—10.5;y=0, 2)纳米晶薄带的结构与磁性. 结果表明,所有薄带皆主要由2∶14∶1, 2∶17和α-(Fe, Co)三相组成. 对于y=0的合金,其内禀矫顽力随Pr含量x的增加而增加,剩磁随Pr含量x的增加而减小. 以Ti置换部分Fe (y=2),合金的磁性能得到显著提高,表现为:添加Ti后,合金的剩磁B_r基本不降低,x=10.5时合金的B_r值甚至有较明显的提高;同时添加Ti后,合金的内禀矫顽力及退磁曲线的方形度都明显改善. 当x=10.5,y=2时,合金薄带的磁性能达到最佳值为: B_r=9.6 kGs(1 Gs=10^-4 T),_iH_c =10.2 kOe(1 Oe=79.5775 A/m)和(BH)_max＝17.4 MGOe. 随着Pr含量的提高,合金中的硬磁相2 ∶14 ∶1的含量相对增加,内禀矫顽力提高;而Ti置换Fe抑制了软磁相α-(Fe, Co)在快淬和热处理过程中的优先长大,使合金中软磁相和硬磁相的晶粒尺寸及比例趋向最佳组合,交换耦合作用明显增强. 关键词： 纳米晶永磁材料 2Fe₁₄(C')" href="#">Pr₂Fe₁₄(C B) Ti添加 交换耦合     

阶梯化对快离子导体LixTiS2的结构与能量性质的影响

根据密度波理论建立了stage-2有序Li_xTiS₂(x=1/8,1/6,1/4,1/3,3/8,1/2)系统的晶胞模型.采用平面波赝势方法,对stage-2有序系统和stage-1有序Li_xTiS₂(x=0,1/4,1/3,1/2,2/3,3/4,1)系统进行了几何结构优化和总能量计算,并进行了对比研究.发现stage-2晶胞的参量c(d关键词： xTiS₂')" href="#">Li_xTiS₂ 阶梯结构 有序—无序相变 第一性原理计算     

Transport phenomena of SmSe1−x As x

Results are presented on the measurements of unit cell parameter and electrical resistivity under pressure on SmSe_1−x As _x forx=0.1, 0.2, 0.3 and 0.4. The electrical resistivity values are found to be decreasing with increase of pressure and also with increase of arsenic concentration. The semiconductor to metallic transition is induced by chemical alloying of SmSe with SmAs similar to that observed under pressure. The electrical resistivity values are also calculated which are in good agreement with the experimental values. In this calculation, the carrier mobility is of negative sign and so the sample SmSe_1−x As _x is found to ben-type semiconductor.     

Synthesis and magnetic properties of Fe100-xMox alloy nanowire arrays

The Fe100-xMox(13≤x≤25) alloy nanowire arrays are synthesized by electrodeposition of Fe 2+ and Mo 2+ with different ionic ratios into the anodic aluminum oxide templates.The crystals of Fe100-xMox alloy nanowires gradually change from polycrystalline phase to amorphous phase with the increase of the Mo content and the nanowires are of amorphous structure when the Mo content reaches 25 at%,which are revealed by the X-ray diffraction and the selected area electron diffraction patterns.As the Mo content increases,the magnetic hysteresis loops of Fe100-xMox alloy nanowires in parallel to the nanowire axis are not rectangular and the slopes of magnetic hysteresis loops increase.Those results indicate that the magnetostatic interactions between nanowires and the magnetocrystalline anisotropy both have significant influences on the magnetization reversal process of the nanowire arrays.