CuHg_2Ti型Ti_2Cr基合金的电子结构、能隙起源和磁性研究

利用第一性原理计算方法,研究了CuHg2Ti结构下Ti2CrK(K=Sb,Ge,Sn,Sb,Bi)系列合金的电子结构、能隙起源和磁性.研究发现:Ti2CrK(K=Si,Ge)合金是普通半导体材料;Ti2CrK(K=Si,Bi)合金是亚铁磁性半金属材料,其半金属性能隙受到Sb和Bi原子s态的直接影响;Ti2CrSn合金是完全补偿的亚铁磁性半导体.基于Ti2CrSn合金两个自旋方向上的能隙起源不同,通过Si和Ge替换掺杂同族Sn元素调制能隙的宽度,获得了完全补偿亚铁磁性自旋无能隙材料;通过Fe和Mn替换掺杂过渡族Cr元素获得了一系列半金属材料.Ti2Cr1-xFexSn和Ti2Cr1-xMnxSn合金都具有亚铁磁性.所研究的这些半金属性合金的分子磁矩Mtotal与总的价电子数Zt服从Mtotal=Zt-18规则.     

Magnetic order in palladium-based Heusler alloys part 3: The effects of disorder in Pd2MnIn1−xSn and Pd2MnIn1−ySb

Magnetization, susceptibility, X-ray and neutron diffraction measurements have already been reported in parts 1 and 2 on the two alloy series Pd₂MnIn_1−xSn_x and Pd₂MnIn_1−ySb_y when chemically ordered in the Heusler structure, with the Mn atoms on an fcc sublattice and carrying a moment of about 4.2μ_B ordered antiferromagnetically or ferromagnetically depending upon the conduction electron concentration. Results are presented here of similar measurements on the same samples, but after heat-treatments designed to produce maximum disorder between the Mn and In/Sn or In/Sb sites, respectively, whilst retaining the Pd order. In this disordered, B2, structure the Mn atoms retain the same magnetic moment but now occupy a simple cubic sublattice and form a new antiferromagnetic structure, simple cubic type 1. The results are discussed in terms of current indirect double resonance exchange interactions.     

Magneto-optical and magnetic properties of some solid solutions of C1b-Heusler compounds

The large Kerr effect in PtMnSb has been ascribed to details of its unusual band structure. Substitution of atoms will modify the band structure and consequently alter the Kerr effect. In the present investigation we have determined the magneto-optical properties at room temperature in the energy range 0.5–5 eV of several solid solutions of C1_b−Heusler compounds, comprising the solid solution series Pt_1−xNi_xMnSb, Pt_1−xRh_xMnSb, Ni_1−xCr_xMnSb, Ni_1−xFe_xMnSb and PtMnSb_0.9Sn_0.1. The magnetic and crystallographic properties were determined for the solid solution series Pt_1−xNi_xMnSb, Pt_1−xRh_xMnSb and Ni_1−xCr_xMnSb. Neither of the substitutions leads to a larger Kerr effect than that present in the pure compound. Moreover, it is found that the shape of the spectra does not change significantly. For one case, Ni substituted in PtMnSb, band structure calculations were made for hypothetically ordered compounds. The results agree with the experimental findings that near 1.7 eV magneto-optically active transitions persist on substituting Ni in PtMnSb.     

氧化锌掺钡的电子结构及其铁电性能研究

运用基于密度泛函理论的第一性原理方法计算了不同原子百分比含量的Ba掺杂Zn0半导体体材料超晶胞的能带结构、电子态密度、极化率和相对介电值.计算结果表明:Ba掺杂的Zn0体系为直接带隙半导体材料,其禁带宽度随着Ba原子掺杂百分比的增加呈现出逐渐增大的趋势.体系铁电性能的计算表明:与纯Zn0相比,Zn0掺入Ba原子后的极化率与相对介电值发生了较为明显的变化,其极化率随着Ba原子掺杂百分比的增加而增大,相对介电值随着Ba原子掺杂百分比的增加而减小.对角化后的极化率分量的数值结果表明:在电场作用下超胞中可能存在微畴结构,并且由于畴间电偶极矩的强相互作用,使得超胞宏观上表现为几乎具有各向同性的极化率特征.     

掺杂非晶氧化硅薄膜中三元化合态与电子结构的第一性原理计算

基于密度泛函理论和分子动力学方法,研究了ITO-SiO_x(In,Sn)/n-Si异质结光伏器件中非晶SiO_x层的氧化态和电子结构.计算结果表明:具有钝化隧穿功能的超薄(2 nm)非晶SiO_x层,是由In,Sn,O,Si四种元素相互扩散形成的,其中In,Sn元素在SiO_x网格中以In-O-Si和Sn-O-Si成键态存在,形成了三元化合物.In和Sn的掺杂不仅在SiO_x的带隙中分别引入了E_v+4.60 eV和E_v+4.0 eV两个电子能级,还产生了与In离子相关的浅掺杂受主能级(E_v+0.3 eV).这些量子态一方面使SiO_x的性能得到改善,在n-Si表面形成与反型层相衔接的p-型宽禁带"准半导体",减少了载流子的复合,促进了内建电场的建立.另一方面有效地降低了异质结势垒高度,增强了ITO-SiO_x(In,Sn)/n-Si光伏器件中光生非平衡载流子的传输概率,促进了填充因子的提升(72%).     

Doping effect on the structure and physical properties of quasi-one-dimensional compounds Ba_9Co_3(Se_(1-x)S_x)15(x=0–0.2)

A series of samples of Ba_9Co_3(Se_(1-x)S_x)15 (x=0,0.05,0.1,0.15,0.2) with quasi-one-dimensional (1D) structure were successfully synthesized under high-temperature and high-pressure conditions.The influence of partial substitution of S for Se on the structure,electronic transport,and magnetic properties of Ba_9Co_3(Se_(1-x)S_x)15 has been investigated in detail.The x-ray diffraction data shows that the lattice constant decreases linearly with increasing S-doping level,which follows the Vegrad’s law.The doped S atoms preferentially occupy the site of Se atoms in CoSe_6 octahedron.Physical properties measurements indicate that all the samples of Ba_9Co_3(Se_(1-x)S_x)15 are semiconducting and display spin glass behavior.As the replacement of Se by smaller size S,although the inter-chain distance decreases,the electronic hopping between CoSe/S_6 chains is weakened and leads to an increase of band gap from 0.75 e V to 0.86 e V,since the S-3p electrons are more localized than Se-4p ones.Ba_9Co_3(Se_(1-x)S_x)15 exhibits 1D conducting chain characteristic.     

In–2N高共掺浓度和择优取向对ZnO最小光学带隙和吸收光谱的影响

目前, 虽然In和2N共掺对ZnO最小光学带隙和吸收光谱影响的实验研究均有报道, 但是, In和2N共掺在ZnO中均是随机掺杂, 没有考虑利用ZnO的单极性结构进行择优取向共掺, 第一性原理的出现能够解决该问题. 本文采用密度泛函理论框架下的第一性原理平面波超软赝势(GGA+U)方法, 计算了纯的ZnO单胞、择优位向高共掺In–2N原子的Zn_1-xIn_xO_1-yN_y(x= 0.0625–0.03125, y=0.0625–0.125)八种超胞模型的态密度分布和吸收光谱分布. 计算结果表明, 在相同掺杂方式、不同浓度共掺In-2N的条件下, 掺杂量越增加, 掺杂体系体积越增加、能量越增加, 稳定性越下降、形成能越增加、掺杂越难、掺杂体系最小光学带隙越变窄、吸收光谱红移越显著. 计算结果与实验结果相一致. 在不同掺杂方式、相同浓度共掺In–2N的条件下, In–N沿c轴取向成键共掺与垂直于c轴取向成键共掺体系相比较, 沿c轴取向成键共掺体系最小光学带隙越变窄、吸收光谱红移越显著. 这对设计和制备新型光催化剂功能材料有一定的理论指导作用.     

Ge掺杂对InI导电性能影响的第一性原理研究

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,在相同环境条件下对不同浓度Ge掺杂的In I导电性能进行了研究.建立了由不同浓度的Ge原子替代In原子的In1-x Ge x I(x=0,0.125,0.25)模型.对低温下高掺杂Ge原子的In1-x Ge x I半导体的优化参数、总态密度、能带结构进行了计算.结果表明:Ge的掺入使In1-x Ge x I材料的体积减小,总能量升高,稳定性降低;Ge原子浓度越大,进入导带的相对电子数量越多,In1-x Ge x I电子迁移率减小,电阻率增大,同时最小光学带隙也增大,有利于改善体系的核探测性能.     

Effects of rapid thermal annealing on crystallinity and Sn surface segregation of Ge_(1-x)Sn_x films on Si(100) and Si(111)

Germanium-tin films with rather high Sn content(28.04% and 29.61%) are deposited directly on Si(100) and Si(111)substrates by magnetron sputtering. The mechanism of the effect of rapid thermal annealing on the Sn surface segregation of Ge_(1-x)Sn_x films is investigated by x-ray photoelectron spectroscopy(XPS) and atomic force microscopy(AFM). The x-ray diffraction(XRD) is also performed to determine the crystallinities of the Ge_(1-x)Sn_x films. The experimental results indicate that root mean square(RMS) values of the annealed samples are comparatively small and have no noticeable changes for the as-grown sample when annealing temperature is below 400℃. The diameter of the Sn three-dimensional(3 D) island becomes larger than that of an as-grown sample when the annealing temperature is 700℃. In addition, the Sn surface composition decreases when annealing temperature ranges from 400℃ to 700℃. However, Sn bulk compositions in samples A and B are kept almost unchanged when the annealing temperature is below 600℃. The present investigation demonstrates that the crystallinity of Ge_(1-x)Sn_x/Si(111) has no obvious advantage over that of Ge_(1-x)Sn_x/Si(100) and the selection of Si(111) substrate is an effective method to improve the surface morphologies of Ge_(1-x)Sn_x films. We also find that more severe Sn surface segregation occurs in the Ge_(1-x)Sn_x/Si(111) sample during annealing than in the Ge_(1-x)Sn_x/Si(100) sample.     

Determination of the Sn 4d line shape of the Sn/Ge(111) radical3 x radical3 and 3x3 surfaces

The Sn 4d line shapes of the Sn/Ge(111) sqrt[3]xsqrt[3] and 3x3 surfaces are currently under debate. By employing LEED, core-level, and valence band spectroscopy we have been able to determine the correct Sn 4d line shapes for these surfaces. Contrary to a recent study we conclude that the majority of the earlier reports present line shapes close to the correct ones. At 70 K we identify three 4d components in the 3x3 spectrum, two of which are identified with the two types of Sn atoms in the 3x3 cell. The third component is attributed to Sn atoms surrounding Ge substitutional defects.     

Role of hydrogen atoms in anodized porous silicon

Hydrogen atoms chemisorbed in anodized porous silicon (PS) during anodization in a HF solution have been investigated by using both experimental techniques and a semi-empirical calculation method. The results show important roles of chemisorbed H atoms in PS on anodization mechanisms and a slight expansion of Si-Si bond length, as in the case of the structural change and low-temperature oxidation process of PS films previously reported. Fine structures observed in the infrared absorption band of the Si-H stretching vibrations can be related to charge redistributions of H-chemisorbed Si atoms which were calculated for various clusters with Si_nH_m using the AM1 method. The calculation results on the Si-Si bond length in the clusters are also consistently explained in relation to slight increases in the lattice constant of PS: the origin comes from Si charges attracted by chemisorbed H atoms on the pore walls.     

Determination of band alignment between GaOx and boron doped diamond for a selective-area-doped termination structure

An n-GaO_x thin film is deposited on a single-crystal boron-doped diamond by RF magnetron sputtering to form the pn heterojunction. The n-GaO_x thin film presents a small surface roughness and a large optical band gap of 4.85 eV. In addition, the band alignment is measured using x-ray photoelectron spectroscopy to evaluate the heterojunction properties. The GaO_x/diamond heterojunction shows a type-II staggered band configuration, where the valence and conduction band offsets are 1.28 eV and 1.93 eV, respectively. These results confirm the feasibility of the use of n-GaO_x as a termination structure for diamond power devices.     

周期磁场调制下的二维电子结构

基于有限差分方法,研究周期梯度磁场调制下二维电子气的电子性质.结果表明:由于周期梯度磁场的存在,体系展现出丰富的电子能带结构.其子带的宽度随|k_y|增大而不断变窄,|k_y|越大势阱越深;由于在k_y > 0和k_y < 0两个区域的有效势能不一样,其能带结构在两个区域不一致且在k_y > 0的区域中形成更多束缚态.通过改变磁条周期、磁条到2DEG的距离及磁化强度研究其对电子能带结构的影响.     

Mg-Sn-Si系合金的热力学基础及合金相演变过程分析

研究了Mg-Sn-Si系合金的热力学基础及合金相的演变过程. 结果表明: 对于Mg-Sn-Si系合金, 合金相的比热容随着温度增加而增加, 在低温下变化迅速, 而在高温下变化平缓, 其热膨胀系数在低温范围内随温度升高呈指数形式增加, 而在高温范围内呈线性增大. 在Mg₂ (Si_x, Sn_1-x)、Mg₂ (Sn_x, Si_1-x)相结构中, Sn(Si)原子的取代位置不固定, 可以是面心, 也可以是顶点. 常规凝固过程中, 由于处于非平衡状态, x的取值范围有所波动, 对于Mg₂ (Si_x, Sn_1-x)和Mg₂ (Sn_x, Si_1-x) 两种结构, x的取值范围在0.25或0.75附近. Mg₂ (Si, Sn)的生成温度较高, 可从液相中直接析出, 也可由Mg₂Si转化而来, 而Mg₂ (Sn, Si)的生成温度较低, 只能从基体中析出, 随着Sn含量的增加, 开始析出Mg₂ (Sn, Si)相的温度升高.     

First-principles calculations of structural and electronic properties of Tl_xGa_(1-x)As alloys

The zincblende ternary alloys Tl_xGa_(1-x) As(0 x 1) are studied by numerical analysis based on the plane wave pseudopotential method within the density functional theory and the local density approximation. To model the alloys,16-atom supercells with the 2 × 2 × 2 dimensions are used and the dependency of the lattice parameter, bulk modulus,electronic structure, energy band gap, and optical bowing on the concentration x are analyzed. The results indicate that the ternary Tl_xGa_(1-x) As alloys have an average band gap bowing parameter of 4.48 eV for semiconductor alloys and 2.412 eV for semimetals. It is found that the band gap bowing strongly depends on composition and alloying a small Tl content with GaAs produces important modifications in the band structures of the alloys.     

Structural origin of the Sn 4d core level line shape in Sn/Ge(111)-(3x3)

High-resolution photoemission of the Sn 4d core level of Sn/Ge(111)-(3x3) resolves three main components in the line shape, which are assigned to each of the three Sn atoms that form the unit cell. The line shape found is in agreement with an initial state picture and supports that the two down atoms are inequivalent. In full agreement with these results, scanning tunnel microscopy images directly show that the two down atoms are at slightly different heights in most of the surface, giving rise to an inequivalent-down-atoms (3x3) structure. These results solve a long-standing controversy on the interpretation of the Sn 4d core-level line shape and the structure of Sn/Ge(111)-(3x3).     

First-principles investigation of armchair stanene nanoribbons

In this study, we systematically investigated the structural, electronic and optical properties of armchair stanene nanoribbons (ASNRs) by using the first-principles calculations. First, we performed full geometry optimization calculations on various finite width ASNRs where all the edge Sn atoms are saturated by hydrogen atoms. The buckled honeycomb structure of two dimensional (2D) stanene is preserved, however the bond length between the edge Sn atoms is shortened to 2.77 Å compared to the remaining bonds with 2.82 Å length. The electronic properties of these nanoribbons strongly depend on their ribbon width. In general, band gap opens and increases with decreasing nanoribbon width indicating the quantum confinement effect. Consequently, the band gap values vary from a few meV exhibiting low-gap semiconductor (quasi-metallic) behavior to ～0.4–0.5 eV showing moderate semiconductor character. Furthermore, the band gap values are categorized into three groups according to modulo 3 of integer ribbon width N which is the number of Sn atoms along the width. In order to investigate the optical properties, we calculated the complex dielectric function and absorption spectra of ASNRs, they are similar to the one of 2D stanene. For light polarized along ASNRs, in general, largest peaks appear around 0.5 eV and 4.0 eV in the imaginary part of dielectric functions, and there are several smaller peaks between them. These major peaks redshifts, slightly to the lower energies of incident light with increasing nanoribbon width. On the other hand, for light polarized perpendicular to the ribbon, there is a small peak around 1.6 eV, then, there is a band formed from several peaks from 5 eV to ～7.5 eV, and the second one from 8 eV to ～9.5 eV. Moreover, the peak positions hardly move with varying nanoribbon width, which indicates that quantum confinement effect is not playing an essential role on the optical properties of armchair stanene nanoribbons. In addition, our calculations of the optical properties indicate the anisotropy with respect to the type of light polarization. This anisotropy is due to the quasi-2D nature of the nanoribbons.     

Substitution of Sn in the superconducting Bi---Pb---Sr---Ca---Cu---O system

X-ray powder diffraction, magnetic susceptibility and electrical resistivity measurements have been used to investigate the effect of Sn substitution in the Bi_1.7Pb_0.3Sr₂Ca₂(Cu_3−xSn_x1.2O_y system for different values of Sn concentrationx(0×1.33). The substitution of Sn is found to decrease the superconducting volume fraction of the 2223 phase. The 2212 phase is enhanced until it reaches a maximum at x=0.67. The system has a complete 2212 phase at x=0.88. An increase in the normal-state resistivity with a corresponding suppression of the temperature at which the resistivity goes to zero is observed with increasing x for the samples which are superconducting. The substitution of Sn probably causes a spatial disorder in the CuO₂ planes, which in turn enhances the Coulomb interaction. Samples with x1.0 are found to be insulating.     

Au-Sn金属间化合物的第一性原理研究

采用基于密度泛函理论的第一性原理平面波赝势法,计算研究了Au-Sn二元系金属间化合物的生成焓、结合能、电子结构、弹性性质和结构稳定性. 计算结果表明：Au₅Sn合金的生成焓最小,说明Au₅Sn较容易生成,但Au₅Sn在热力学和力学上是不稳定的;AuSn₂和AuSn₄的键合作用较强,弹性模量、剪切模量均大于AuSn和Au₅Sn;从电子结构的角度,AuSn₂和AuSn₄ 的成键主要来自于Au原子d 轨道与Sn原子p轨道的杂化;而AuSn以Sn–Sn键的相互作用为主,Au₅Sn相中Au 的占比较大,导致Au–Au共价键发挥作用,抑制了Sn导带p电子的成键. 关键词： 电子结构 弹性性质 第一性原理 Au-Sn金属间化合物