重费密子合金的Slave Boson平均场理论

本文从Yoshimori-Kasai模型出发,在Slave Boson平均场范围内采用相干势近似方法,给出一个描述重费密子合金正常态的理论。自洽计算了重费密子合金中传导电子和强关联f电子的态密度随合金浓度的变化。所得结果不仅明确揭示了态密度中赝隙形成的过程,还对重费密子合金中比热和热电功率的低温相干效应作出了合理的解释。     

Nanocluster-induced quantum photoyield of metal alloy systems

In order to find the origin of photoemission and increase the low quantum yield (QY) suitable metals such as magnesium and aluminium, a correlation between the QY in the UV-spectrum range and the electron density of states (DOS) near the Fermi level is considered for light metal alloy systems by using the data of UV-photoelectron spectroscopy, volume paramagnetic susceptibility, and HRTEM studies. The spectral responses of the photoyield for the HCP Mg–Ba alloys are proven to be in agreement with Fowler’s law for a near-free-electron model. The Mg₁₆Ba₂ bimetallic nanocluster-induced distribution of the DOS, calculated by the ab initio FLAPW method near the Fermi level closely resembles that obtained by the UV-photoelectron spectroscopy in the bulk Mg–2% Ba alloy. It means that a substantial increase in the DOS near the Fermi level is caused by the electron structure of the cluster to be formed. These metallic-like nanoclusters of 8 nm in diameter embedded in the bulk of extended solid solution crystals act as new and much more efficient photoemission centers and insure a drastic increase in the QY of the massive magnesium photocathode by several orders of magnitude. The new approach is applicable to similar metal alloy systems such as the FCC Al–Li, Ba as regards their treatment on the basis of the physical principles of small-scale alloying with emission-active and cluster-forming additives.     

Elastic and brittle properties of the B2-MgRE (RE = Sc,Y, Ce,Pr, Nd,Gd, Tb,Dy, Ho,Er) intermetallics

The brittle and elastic properties of the B2-MgRE (RE = Sc, Y, Ce, Pr, Nd, Gd, Tb, Dy, Ho, Er) intermetallics have been investigated using first-principles density functional calculations. The calculated equilibrium lattice constants and enthalpies of formation are in overall agreement with the available experiment and theoretical results. The related physical properties of those compounds are compared with that of ductile YCu. The Fermi energy occurs above a peak in the DOS for B2-MgRE intermetallics, whereas for ductile YCu the Fermi energy occurs near a minimum in the DOS. For B2-YCu, the partial density of states of d-states at the Fermi energy is low, while for B2-MgRE the RE d-states are partially occupied, indicating their important roles in the directional bonding for this material. The Cauchy pressure (C₁₂-C₄₄) and the ratio of bulk to shear modulus B/G are used to assess the brittle/ductile behavior of B2-MgRE and YCu compounds. It can be concluded that the B2-MgRE alloys have brittle behavior. MgSc is the most brittle, and MgHo is the least brittle amongst those alloys.     

Cr含量对Ti-Nb-Cr合金抗腐蚀性影响的电子结构计算

许多实验报道中表明合金化元素Cr能够提高Ti基合金的抗腐蚀性.为了解Cr元素含量对Ti-Cr-Nb合金的影响,本文计算了不同Cr含量的Ti-Cr-Nb合金的内聚能、形成能、费米能级和态密度等参数.分析了Cr含量对合金的电子结构稳定性以及腐蚀性能的影响.结果表明:随着Cr含量的增加,体系内聚能升高,形成能增加,体系稳定性略有下降,且材料形成条件变得苛刻;费米能级明显降低,体系不易失去电子,抗腐蚀性能增强;体系金属键增强,失电子能力降低,抗腐蚀性能提高;态密度与差分电荷密度研究表明, Cr含量的增加使得体系金属键增强,表明体系抗腐蚀性的提高.从费米能级和态密度图中发现,当Cr含量约为18.75 at.%时,合金的耐腐蚀性最优.     

Sensitivity analysis of the modulated photocurrent method

This study presents a simulation that is used to determine the sensitivity of the phase shift analysis of the modulated photocurrent method to the differences in the fine scale structures in the density of states (DOS) distributions. Four DOS distributions are considered and the expected data are obtained. The results show that the modulated photocurrent method is very sensitive to such fine features in the DOS distributions. A comparison is also made with the sensitivity of other techniques commonly used in the determination of the DOS profiles.     

Electronic properties of austenite and martensite Fe-9%Mn alloys

We calculate the electronic properties of austenite and martensite Fe-9%Mn alloys using the self consistent full-potential linearized-plane-wave method under the generalized gradient approximation full lattice relaxation. By minimizing total-energy, the lattice constants in their ground states were determined. We discuss the total energy dependence of the volume, and density of states (DOS).      

Density of quantum states in quasi-1D layers

Recently, new quantum effects have been studied in thin nanograting layers. Nanograting on the surface imposes additional boundary conditions on the electron wave function and reduces the density of states (DOS). When the nanograting dimensions are close to the de Broglie wavelength, the DOS reduction is considerable and leads to changes in the layer properties. DOS calculations are challenging to perform and are related to the quantum billiard problem. Performing such calculations requires finding the solutions for the time-independent Schrödinger equation with Dirichlet boundary conditions. Here, we use a numerical method, namely the Method of Auxiliary Sources, which offers significant computational cost reduction relative to other numerical methods. We found the first five eigenfunctions for the nanograting layer and compared them with the corresponding eigenfunctions for a plain layer by calculating the correlation coefficients. Furthermore, the numerical data were used to analyze the DOS reduction. The nanograting is shown to reduce the probability of occupation of a particular quantum state, reducing the integrated DOS by as much as 4.1-fold. This reduction in the DOS leads to considerable changes in the electronic properties.     

A general derivation of the density of states function for quantum wells and superlattices

The intent of this paper is to provide the reader with a detailed summary of the development of the density of states (DOS) functions for two-dimensional systems. Specifically, the DOS is derived for an infinite quantum well, a finite well, and a periodic array of coupled wells (a superlattice). Many authors state that the DOS is “simply …” without references, yet many who are new to the subject of two-dimensional systems may not see the “simplicity,” for instance, of the derivation of the DOS for a superlattice. We also show the relationships between the expressions for each case when the appropriate limits are taken. This comparison shows the consistency that such a general derivation furnishes to each expression.     

密度泛函理论研究鸟氨酸盐在Mg(0001)表面的吸附机理

镁及镁合金具有与人体自然骨的密度相近,良好的生物相容性等特点,但作为生物医用材料植入人体之后,及易降解和腐蚀。本论文用密度泛函理论研究了鸟氨酸盐在Mg(0001)表面的吸附,通过吸附能,态密度,电荷差分密度等分析发现鸟氨酸盐在Mg（0001）表面存在强烈的Mg-O和Mg-N相互作用,从而鸟氨酸盐有望在镁金属的表面可以形成一层致密的氧化膜,达到改善镁金属材料的耐腐蚀性,降低降解速度的目的。     

Composition dependence of density of states in a-Se<Subscript>100−<Emphasis Type="Italic">x</Emphasis></Subscript>Sn<Subscript><Emphasis Type="Italic">x</Emphasis></Subscript> thin films

The present paper reports the DC conductivity measurements at high electric fields in vacuum evaporated amorphous thin films of a-Se_100−x Sn _x (x = 0, 2, 4, 6) glassy alloys. Current-voltage (I–V) characteristics have been measured at various fixed temperatures. In these samples, at low electric fields, ohmic behaviour is observed. However, at high electric fields (E ∼ 10⁴ V/cm), non-ohmic behaviour is observed. An analysis of the experimental data confirms the presence of space charge limited conduction (SCLC) in the glassy materials studied in the present case. From the fitting of the data to the theory of SCLC, the density of defect states (DOS) near Fermi level is calculated. Increase in DOS with increase in Sn concentration has been found which could be correlated with the electronegativity difference between the two elements used here in making the glassy alloys. The peculiar role of the element Sn as an impurity in the pure Se glassy alloy is also discussed.      

Electronic structure and elastic constants of TiCxN1−x, ZrxNb1−xC and HfCxN1−x alloys: A first-principles study

The structural, electronic and elastic properties of TiC_xN_1−x, Zr_xNb_1−xC and HfC_xN_1−x alloys have been investigated by using the plane-wave pseudopotential method within the density-functional theory. The calculations indicate that the variations of the equilibrium lattice constants and bulk modulus with the composition are found to be linear. The calculated elastic constants C₄₄ and shear constants as a function of alloy concentration reveal the anisotropic hardness of these compounds. The partial and total density of states (DOS) for the binary and ternary compounds had been obtained, and the metallic behavior of these alloys had been confirmed by the analysis of DOS.     

密度泛函理论研究鸟氨酸盐在Mg(0001)表面的吸附机理

镁及镁合金具有与人体自然骨的密度相近,良好的生物相容性等特点,但作为生物医用材料植入人体之后,及易降解和腐蚀.本论文用密度泛函理论研究了鸟氨酸盐在Mg(0001)表面的吸附,通过吸附能,态密度,电荷差分密度等分析发现鸟氨酸盐在Mg(0001)表面存在强烈的Mg-O和Mg-N相互作用,从而鸟氨酸盐有望在镁金属的表面可以形成一层致密的氧化膜,达到改善镁金属材料的耐腐蚀性,降低降解速度的目的 .     

基于ZY-3 CCD相机数据的暗像元大气校正方法分析与评价

ZY-3是我国首颗民用高空间分辨率光学传输型立体测图卫星, 可为国土资源调查、生态环境监测等发挥重要作用, 而大气校正是制约其广泛定量应用的关键问题之一。由于实测地面光谱数据和大气参数难以实时获取, 针对这种情况下如何反演得到高空间分辨率卫星精确的地表反射率这一问题, 基于2012年内蒙古野外实验实测数据, 对四种暗像元大气校正方法进行了分析与评价研究。分析了四种暗像元大气校正算法中的关键参数对ZY-3 CCD数据应用效果的影响, 结果表明: (1)四种暗像元大气校正方法在第1,2和3波段均有明显的校正效果, 其中DOS4方法在第4波段大气校正效果最好, DOS1和DOS3方法在第4波段大气校正效果不明显, DOS2方法在第4波段大气校正效果最差。(2)DOS1方法大气校正结果在4个波段的相对误差均大于10%。DOS2方法在第1波段校正效果最好(AE=0.001 9和RE=4.32%), 而在第4波段校正误差最大(AE=0.0464和RE=19.12%)。DOS3方法大气校正结果在4个波段的相对误差均约10%左右。(3)DOS4方法大气校正结果在4个波段的绝对误差均小于0.02和相对误差均小于10%, 大气校正精度最高。     

Cluster calculations for tetrahedrally bonded amorphous semiconductors

It is shown that no computer manageable sample cluster is large enough to eliminate size effects in the calculations of the density of states (DOS) for tetrahedrally bonded amorphous semiconductors. A method which correctly reduces such effects is described. Special attention is given to the anisotropy of the bulk structure, and to the surface bonds. The size sensitive energy regions are identified and further corrections are made. With this method, we can confidently compare the details of the DOS for different existing model structures.     

Concentration-dependent crystal structure,elastic constants and electronic structure of Zr x Ti1−x alloys under high pressure

The physical properties of ZrxTi1-x（x=0.0, 0.33, 0.5, 0.67, 0.75 and 1.00） alloys were sinmlated by virtual crystal approximation （VCA） methods which is generally used for disordered solid solutions modeling. The elastic constant, electronic structure and thermal Equation of state （EOS） of disor- dered ZrxTi1-x alloys under pressure are investigated by plane-wave pseudo-potentia1 method. Our simulations reveal increasement of variations of the calculated equilibrium volumes and decrease- ment of Bulk modulus as a function of the alloy compositions. Lattice parameters a and c of alloys with differentZr concentrations decrease linearly with pressure increasing, but the c/avalues are increasing as pressure increases, indicating no phase transitions under pressure from 0 GPa to 100 GPa. The elastic constants and the Bulk modulus to the Shear modulus ratios （B/G） indicate good ductility of Zr, Zr0.33 Ti0.67 Zr0.5Ti0.5, Zr0.75Ti0.25 and Ti, but the Zr0.67Ti0.33 alloy is brittle under 0 K and 0 GPa. The metallic behavior of these alloys was also proved by analyzing partial and total DOS.     

Matrix elements in appearance potential spectroscopy of Al and its alloys

The Al K appearance potential spectrum (APS) of Al and some Al alloys, measured with an X-ray monochromator tuned to the photon energy of the AI K ← L_2,3 transition, are presented.Theoretical arguments and APS spectral simulations using convolutions of total densities of states (DOS), partial densities of states, and BIS data give evidence for the importance of the angular parts of the transition matrix elements, as well as the radial parts. It is found that theoretical estimates of plasmon effects in APS are not in accord with experimental observations.     

用不同密度分布的发光分子探测光子晶体的全态密度

单一原子（分子）的自发辐射衰变的动力学性质强烈地依赖于其在光子晶体中的位置及其辐射偶极矩与所处位置场的相对方向.测量单一原子（分子）的自发辐射衰变特性只能反映光子晶体的局域态密度特征，而不能反映光子晶体的全态密度特征.理论上研究发现，通过引入含不同密度分布的发光分子可以探测到光子晶体的全态密度的部分细节甚至全部信息.按来源首次将全态密度分为两个部分，证明了特定的发光分子分布可以完善地反映其中的一部分或者全部，这为解释、设计加速或抑制原子（分子）自发辐射的实验提供了有益的指导. 关键词： 光子晶体 自发辐射 态密度 密度分布     

Study of insulating electrical conductivity in hydrogenated amorphous silicon-nickel alloys at very low temperature

On the insulating side of the metal-insulator transition (MIT), the study of the effect of low temperatures T on the electrical transport in amorphous silicon-nickel alloys a-Si_1−yNi_y:H exhibits that the electrical conductivity follows, at the beginning, the Efros-Shklovskii Variable Range Hopping regime (ES VRH) with T^−1/2. This behaviour showed that long range electron-electron interaction reduces the Density Of State of carriers (DOS) at the Fermi level and creates the Coulomb gap (CG). For T higher than a critical value of temperature T_C, we obtained the Mott Variable Range Hopping regime with T^−1/4, indicating that the DOS becomes almost constant in the vicinity of the Fermi level. The critical temperature T_C decreases with the content of nickel in the alloys.     

Heusler合金Mn2NiGe磁性形状记忆效应的第一性原理预测

运用基于密度泛函理论的第一性原理,对Hg₂CuTi型Mn₂NiGe的四方变形、晶体结构、磁性、电子结构、压力响应等进行了计算.计算结果表明: 1)在由立方结构至四方结构的转变中,在c/a约为1.34处存在一个稳定的马氏体相;2)在奥氏体态和马氏体态下,Mn原子均是Mn₂NiGe总磁矩的主要贡献者,但Mn(A),Mn(B)原子磁矩的值不等且呈反平行耦合,因而Mn₂N 关键词： 第一性原理 磁性形状记忆 四方变形 马氏体相变     

Energetics of He and H Atoms in W–Ta Alloys: First-Principle Calculations

Properties of various defects of He and H atoms in W-Ta alloys are investigated based on density functional theory. The tetrahedral interstitial site is the most configured site for self-interstitial He and H in W and W-Ta alloys. Only a single He atom favors a substitutional site in the presence of a nearby vacancy. However, in the coexistence of He and H atoms in the presence of the vacancy, the single H atom favors the tetrahedral interstitial site(TIS) closest to the vacancy, and the He atom takes the vacancy center. The addition of Ta can reduce the formation energy of TIS He or H defects. The substituted Ta affects the charge density distribution in the vicinity of the He atom and decreases the valence electron density of the H atoms. A strong hybridization of the H s states and the nearest W d state s exists in W_(53)He_1 H_1 structure. The sequence of the He p projected DOS at the Fermi energy level is in agreement with the order of the formation energy of the He-H pair in the systems.