应变Si1－xGex/(111)Si空穴有效质量模型

利用应变Si_1-xGe_x/(111)Si材料价带E(k)-k关系,研究获得了沿不同晶向的空穴有效质量,并在此基础上,建立了空穴各向同性有效质量模型.结果表明,与弛豫材料相比,应变Si_1-xGe_x/(111)Si材料价带带边空穴有效质量各向异性更加显著,带边空穴各向同性有效质量随Ge组分明显减小.该研究成果可为Si基应变PM 关键词： 1-xGe_x')" href="#">应变Si_1-xGe_x 空穴有效质量 价带     

Strained and strain-relaxed epitaxial Ge1-xSnx alloys on Si（100） substrates

Epitaxial Ge1-xSnx alloys are grown separately on a Ge-buffer/Si(100) substrate and directly on a Si(100) substrate by molecular beam epitaxy (MBE) at low temperature. In the case of the Ge buffer/Si(100) substrate, a high crystalline quality strained Ge0.97Sn0.03 alloy is grown, with a χmin value of 6.7% measured by channeling and random Rutherford backscattering spectrometry (RBS), and a surface root-mean-square (RMS) roughness of 1.568 nm obtained by atomic force microscopy (AFM). In the case of the Si(100) substrate, strain-relaxed Ge0.97Sn0.03 alloys are epitaxially grown at 150°C-300°C, with the degree of strain relaxation being more than 96%. The X-ray diffraction (XRD) and AFM measurements demonstrate that the alloys each have a good crystalline quality and a relatively flat surface. The predominant defects accommodating the large misfit are Lomer edge dislocations at the interface, which are parallel to the interface plane and should not degrade electrical properties and device performance.     

A k·p analytical model for valence band of biaxial strained Ge on（001） Si1-xGex

In this paper,the dispersion relationship is derived by using the k·p method with the help of the perturbation theory,and we obtain the analytical expression in connection with the deformation potential.The calculation of the valence band of the biaxial strained Ge/（001）Si1-xGex is then performed.The results show that the first valence band edge moves up as Ge fraction x decreases,while the second valence band edge moves down.The band structures in the strained Ge/（001）Si 0.4 Ge 0.6 exhibit significant changes with x decreasing in the relaxed Ge along the [0,0,k] and the [k,0,0] directions.Furthermore,we employ a pseudo-potential total energy package（CASTEP） approach to calculate the band structure with the Ge fraction ranging from x = 0.6 to 1.Our analytical results of the splitting energy accord with the CASTEP-extracted results.The quantitative results obtained in this work can provide some theoretical references to the understanding of the strained Ge materials and the conduction channel design related to stress and orientation in the strained Ge pMOSFET.     

Effect of Gd doping on the magnetism and work function of Fe1-xGdx/Fe（001）

The magnetism and work function Ф of Fe1-xGdx/Fe （001） films have been investigated using first-principles methods based on the density functional theory. The calculated results reveal that Gd doping on the Fe （001） surface would greatly affect the geometrical structure of the system. The restruction of the surface atoms leads to the transition of magnetic coupling between Gd and Fe atoms from ferromagnetic （FM） for 0.5 ≤x ≤ 0.75 to antiferromagnetic （AFM） for x = 1.0. For Fe1-xGdx/Fe （001） （x = 0.25, 0.5, 0.75, 1.0）, the charge transfer from Gd to Fe leads to a positive dipole formed on the surface, which is responsible for the decrease of the work function. Moreover, it is found that the magnetic moments of Fe and Gd on the surface layer can be strongly influenced by Gd doping. The changes of the work function and magnetism for Fe1-xGdx/Fe （001） can be explained by the electron transfer, the magnetic coupling interaction between Gd and Fe atoms, and the complex surface restruction. Our work strongly suggests that the doping of the metal with a low work function is a promising way for modulating the work function of the magnetic metal gate.     

Effect of CoSi2 buffer layer on structure and magnetic properties of Co films grown on Si（001） substrate

Buffer layer provides an opportunity to enhance the quality of ultrathin magnetic films.In this paper,Co films with different thickness of Co Si2buffer layers were grown on Si(001)substrates.In order to investigate morphology,structure,and magnetic properties of films,scanning tunneling microscope(STM),low energy electron diffraction(LEED),high resolution transmission electron microscopy(HRTEM),and surface magneto-optical Kerr effect(SMOKE)were used.The results show that the crystal quality and magnetic anisotropies of the Co films are strongly affected by the thickness of Co Si2buffer layers.Few Co Si2monolayers can prevent the interdiffusion of Si substrate and Co film and enhance the Co film quality.Furthermore,the in-plane magnetic anisotropy of Co film with optimal buffer layer shows four-fold symmetry and exhibits the two-jumps of magnetization reversal process,which is the typical phenomenon in cubic(001)films.     

Structural and physical properties of BiFeO3 thin films epitaxially grown on SrTiO3（001） and polar（111） surfaces

The influence of surface polarity on the structural properties of BiFeO3 （BFO） thin films is investigated. BFO thin films are epitaxially grown on SrTiO3 （STO） （100） and polar （111） surfaces by oxygen plasma-assisted molecular beam epitaxy. It is shown that the crystal structure, surface morphology, and defect states of BFO films grown on STO substrates with nonpolar （001） or polar （111） surfaces perform very differently. BFO/STO （001）is a fully strained tetragonal phase with orientation relationship （001）[100]BFOII（001）[100]STO, while BFO/STO （111） is a rhombohedral phase. BFO/STO （111） has rougher surface morphology and less defect states, which results in reduced leakage current and lower dielectric loss. Moreover, BFO films on both STO （001） and STO （111） are direct band oxides with similar band gaps of 2.65 eV and 2.67 eV, respectively.     

Poly-Si1-xGex栅应变SiN型金属-氧化物-半导体场效应管栅耗尽模型研究

基于对Poly-Si_1-xGe_x栅功函数的分析,通过求解Poisson方程, 获得了Poly-Si_1-xGe_x栅应变Si N型金属-氧化物-半导体场效应器件 (NMOSFET)垂直电势与电场分布模型.在此基础上,建立了考虑栅耗尽的Poly-Si_1-xGe_x栅应变Si NMOSFET的阈值电压模型和栅耗尽宽度及其归一化模型,并利用该模型,对器件几何结构参数、 物理参数尤其是Ge组分对Poly-Si_1-xGe_x栅耗尽层宽度的影响, 以及栅耗尽层宽度对器件阈值电压的影响进行了模拟分析.结果表明:多晶耗尽随Ge组分和栅掺杂浓度的增加而减弱, 随衬底掺杂浓度的增加而增强;此外,多晶耗尽程度的增强使得器件阈值电压增大. 所得结论能够为应变Si器件的设计提供理论依据.     

The transverse laser induced thermoelectric voltages in step flow growth （1-x）Pb(Mg1/3Nb2/3)O3-xPbTiO3 thin films

This paper reports that the transverse laser induced thermoelectric voltages (LITV) are observed for the first time in the step flow growth (1-x)Pb(Mg1/3Nb2/3)O3-xPbTiO3 (PMN-PT,x = 0.20, 0.33, 0.50) thin films deposited on vicinal-cut strontium titanate single crystal substrates. Because lead magnesium niobate-lead titanate is a solid solution of lead magnesium niobate (PMN) and lead titanate (PT), there are two types of signals. One is wide with a time response of a microsecond, and the other superimposed with the wide signal is narrow with a time response of a nanosecond. The transverse LITV signals depend on the ratio of PMN to PT drastically. Under the irradiation of 28-ns pulsed KrF excimer laser with the 248-nm wavelength,the largest induced voltage is observed in the 0.50Pb(Mg1/Nb2/3)O3-0.50PbTiO3 films. Moreover, the effects of film thickness, substrates, and tilt angles of substrates are also investigated.     

Cross sections of Oq+（q=1-4） electron loss in collisions with He,Ne and Ar

Electron-loss cross sections of O q+(q = 1 4) colliding with He,Ne and Ar atoms are measured in the intermediate velocity regime.The ratios of the cross sections of two-electron loss to that of one-electron loss R 21 are presented.It is shown that single-channel analysis is not sufficient to explain the results,but that projectile electron loss,electron capture by the projectile and target ionization must be considered together to interpret the experimental data.The screening and antiscreening effects can account for the threshold velocity results,but cannot explain the dependence of the ratio R 21 on velocity quantitatively.In general,the effective charge of the target atom increases with velocity increasing because the high-speed projectile ion can penetrate into the inner electronic shell of target atom.Ne and Ar atoms have similar effective charges in this velocity regime,but He atoms have smaller ones at the same velocities due to its smaller nuclear charge.     

利用Keating模型计算Si（1-x）Gex及非晶硅的拉曼频移

利用Keating模型计算了Si_（1-x）Ge_x合金中Si—Si,Ge—Ge和Si—Ge三种振动模态的拉曼频移,计算分别获得Ge浓度为01,05和09时,Si—Ge的振动拉曼频移分别为40275,41339和38815 cm^-1,这些结果与文献的实验结果符合,证明了Keating模型建立的关于原子振动模型是有效的,并可以利用拉伸压缩和相邻原子键之间弹性系数变化获得处于应变状态的拉曼光谱频率.利用Kea 关键词： Keating模型 拉曼光谱 （1-x）Ge_x')" href="#">Si_（1-x）Ge_x 非晶硅     

Surface reconstruction on stishovite SiO2,HfO2 and rutile TiO2 （001）

This paper systematically investigates the surface reconstruction processes and patterns on stishovite SiO 2,HfO 2 and rutile TiO 2 (001) by using classical molecular dynamics.It is found that these three surfaces relax instead of reconstruction at 0 K,and have little possibility to reconstruct below 40 K.Above 40 K,surface reconstructions take place as collective atomic motion which can be speeded by higher temperature or compressed strain.Several reconstruction patterns with approximate surface energies are found,and electrostatic potentials on them are also provided in comparison with possible microscopic results.     

First-principles study of electronic properties and stability of Nb5SiB2（001） surface

The density functional calculations are performed to study the electronic structure and stability of Nb 5 SiB 2(001) surface with different terminations.The calculated cleavage energies along the(001) planes in Nb 5 SiB 2 are 5.015 J · m 2 and 6.593 J · m 2 with the break of Nb-Si and Nb-NbB bonds,respectively.There exists a close correlation between the surface relaxation including surface ripple and the cleavage energy:the larger the cleavage energy,the larger the surface relaxation.Moreover,the surface stability of the Nb 5 SiB 2(001) with different terminations has been investigated by the chemical potential phase diagram.From a thermodynamics point of view,the four terminations can be stabilized under different conditions.In chemical potential space,NbB(Nb) and Nb(Si) terminations are just stable in a small area,whereas Si(Nb) and Nb(NbB) terminations are stable in a large area(the letters in brackets represent the subsurface atoms).     

Growth and transport features of electron-doped superconductor Pr1-xLaCexCuO4-δ thin films

<正>T’-phase electron-doped superconductor Pr_1-xLaCe_xCuO_4-δ（PLCCO） thin films are successfully prepared on SrTiO₃（100） substrates by using the dc magnetron sputtering method.It is found that the films each have a highly oriented structure along the c-axis.For optimally doped films with x≈0.10,the superconducting transition temperature T_c is 23.5 K,which is similar to that of a single crystal.The quadratic temperature dependence of the resistivity is observed when T > T_c,which can be attributed to the two-dimensional Fermi liquid behaviour.Besides,the optimal conditions for preparing the T’-phase PLCCO thin films are also discussed in detail.     

Crystal structure and magnetic properties of Nd（Mn1-xFex）2Si2 compounds

X-ray powder diffraction,resistivity and magnetization studies have been performed on polycrystalline Nd(FexMn1-x)2Si2 (0 ≤ x ≤ 1) compounds which crystallize in a ThCr2Si2-type structure with the space group I4/mmm.The field-cooled temperature dependence of the magnetization curves shows that,at low temperatures,NdFe2Si2 is antiferromagnetic,while the other compounds show ferromagnetic behaviour.The substitution of Fe for Mn leads to a decrease in lattice parameters a,c and unit-cell volume V .The Curie temperature of the compounds first increases,reaches a maximum around x = 0.7,then decreases with Fe content.However,the saturation magnetization decreases monotonically with increasing Fe content.This Fe concentration dependent magnetization of Nd(FexMn1-x)2Si2 compounds can be well explained by taking into account the complex effect on magnetic properties due to the substitution of Mn by Fe.The temperature’s square dependence on electrical resistivity indicates that the curve of Nd(Fe0.6Mn0.4)2Si2 has a quasi-linear character above its Curie temperature,which is typical of simple metals.     

Pits and adatoms at the interface of 1-ML C84/Ag （111）

We prepare a well-defined C84 monolayer on the surface of Ag （111） and study the geometric structure by scanning tunneling microscopy （STM）. The C84 molecules form a nearly close-packed incommensurate R30° lattice. The lattice is long-distance ordered with numerous local disorders. The monolayer exhibits complex bright/dim contrast; the largest height difference between the molecules can be greater than 0.4 nm. Annealing the monolayer at 380 ℃ can desorb part of the molecules, but more than sixty percent molecules stay on the Ag （111） surface even after the sample has been annealed at 650 ℃. Our analyses reveal that the 7-atom pits form beneath many molecules. Some other molecules sit at the 1-atom pits. Ag adatoms （those removed substrate atoms, accompanying the pit formation） play a very important role in this system. The adatoms can either stabilize or destabilize the monolayer, depending on the distribution manner of the adatoms at the interface. The distribution manner is determined by the co-play of the following factors： the dimension of the interstitial regions of the C84 overlayer, the number of the adatoms, and the long-distance migration of part adatoms.     

Analysis of B → a1（1260）（b1（1235））K decays in the perturbative QCD approach

Within the framework of the perturbative quantum chromodynamics（PQCD） approach, we study the charmless two-body decays B → a₁（1260）K*, b₁（1235）K*. Using the decay constants and the light-cone distribution amplitudes for these mesons derived from the QCD sum rule method, we find the following results.（a） Our predictions for the branching ratios are consistent with the QCD factorization（QCDF） results within errors, but much larger than the naive factorization approach calculation values.（b） We predict that the anomalous polarizations occurring in the decays B→φK*, ρK*also happen in B→a₁ K*decays, while they do not happen in B→b₁ K*decays. Here the contributions from the annihilation diagrams play an important role in explaining the larger transverse polarizations in the B→a₁ K*decays, while they are not sensitive to the polarizations for the B→b₁ K*decays.（c） Our predictions for the direct C P-asymmetries agree well with the QCDF results within errors. The decaysˉB⁰→b₁₊K*-, B-→b₁⁰K*-have larger direct C P-asymmetries, which could be measured by the present LHCb experiment and the forthcoming Super-B experiment.     

Site preference and thermodynamic properties of R3Ni13-xCoxB2（R=Y,Nd and Sm）

This paper investigates the structural stability of intermetallics R3Ni13-xCoxB2(R=Y,Nd and Sm) with Nd 3 Ni 13 B 2-type structure and the site preferences of the transition element Co by using a series of interatomic pair potentials.The space group remains unchanged upon substitution of Co for Ni in R3Ni13-xCoxB2 and the calculated lattice constants are found to agree with reports in literatures.The calculated cohesive energy curves show that Co atoms substitute for Ni with a strong preference for the 3g sites and the order of site preference is 3g,4h and 6i.Moreover,the total and partial phonon densities of states are first evaluated for the R 3 Ni 13 B 2 compounds with the hexagonal Nd 3 Ni 13 B 2-type structure.     

Structural and physical properties of undoped and nickel-doped BaFe2-xNixAs2（x = 0,0.04） single crystals

<正>Single crystals of undoped and nickel-doped BaFe_(2-x)Ni_xAs_2(x=0,0.04) have been grown by FeAs self-flux method.The maximum dimension of the crystal is as large as ~ 1 cm along the ab plane.The crystalline topography of a cleaved crystal surface is examined by scanning electron microscope(SEM).By x-ray powder diffraction(XRD) experiments using pure silicon as an internal standard,precise unit cell parameters(tetragonal at room temperature) are determined:a = 3.9606(4) A(1 A=0.1 nm),c = 13.015(2) A for BaFe_(1.96)Ni_(0.04)As_2 and a = 3.9590(5) A,c = 13.024(1) A for BaFe_2As_2.DC magnetization and transport measurements are performed to check superconducting transition(T_c=15 K for x=0.04) and other subtle anomalies.For BaFe_(0.96)Ni_(0.04)As_2 crystal,the resistance curve at normal state shows two distinct anomalies associated with spin and structure transitions,and its magnetization data above ~ 91 K exhibit a linear temperature dependence due to spin density wave(SDW) instability.     

Analysis of （1, 2） （1, 3） and （2, 3） Bands in the c^3Ⅱu- b^3Ⅱg System of P2

We investigate the high resolution absorption spectroscopy of P2 radical, generated in ac glow discharge of PC13 buffered with helium, using optical heterodyne magnetic rotation enhanced concentration modulation spectroscopy in the visible region. The （1, 2）, （1, 3） and （2, 3） bands of c^3Ⅱu- b^3Ⅱg in the range 16620-17860cm^-1 are observed and their 3II2 3II2 subbands are rotationally analysed. A set of effective molecular constants for the Ω= 2 component of the states involved are determined.