对称Anderson晶格基态的局域方法近似

本文采用格林函数技术,计算了对称Anderson晶格的H-F基态能量,然后采用局域方法近似,计算了相关能、相关基态能量、局域磁矩、电荷涨落和自旋涨落。使用平方态密度,得到了解析表达式。结果表明,当同一格点的f-f库仑相互作用U减小或d-f杂化强度V增大,局域磁矩变小。 关键词：     

Hubbard—Hirsch模型中的电子相关效应

基于同一格点的电子相关，把局域方法用于Ｈｕｂｂａｒｄ－Ｈｉｒｓｃｈ模型铁磁相。在二阶计算中使用Ｒ＝０，ａ近似，仔细研究了电子相关效应对基态相图的影响．由于计及了密度矩阵非对角元，其影响与Ｒ＝０近似相比变弱。     

Hubbard-Hirsch模型中的电子相关效应

基于同一格点的电子相关，把局域方法用于Ｈｕｂｂａｒｄ－Ｈｉｒｓｃｈ模型铁磁相。在二阶计算中使用Ｒ＝０，ａ近似，仔细研究了电子相关效应对基态相图的影响．由于计及了密度矩阵非对角元，其影响与Ｒ＝０近似相比变弱。     

扩展Hubbard模型的局域方法近似

本文把局域方法用于扩展Hubbard模型。在二阶近似下,计算了顺磁相的相关能、局域磁矩和由局域磁矩引起的极化。结果表明,尽管W不同,极化却总是反铁磁极化。当n=1,U较大时,相关能随W增加而变大。对给定的n和U,局域磁矩和反铁磁极化随W增加而变小,然而当n=1,U较大时或n较小时,W对二者影响不明显。 关键词：     

有限温度量子多体系统与热态张量网络

量子多体系统热力学性质的精确模拟在理论和实验方面都具有重要的价值。局域相互作用量子多体系统的热态满足互信息(mutual information)面积律,对于这样的系统,热态张量网络可以提供满足面积律的精确"波函数"拟设,提供了模拟有限温度系统的有力手段。文章介绍了关联格点模型在有限温度下的热态张量网络刻画及相关模拟方法。作者按照世界线热态张量网络和级数展开热态张量网络来分别介绍,并讨论了自由能极小变分原理与重正化群剪裁的优化原则。世界线框架内,人们发展了转移矩阵重正化群,基于纯化策略的有限温度密度矩阵重正化群,以及张量网络的线性重正化群等方法。在此基础上,介绍作者新近提出的级数展开热态张量网络方法,该方法受随机级数展开量子蒙特卡罗方法的启发,突破了世界线方法的局限,提高了有限温度计算重正化群模拟的精度标准,并且在计算阻挫量子自旋链模型时不会有负符号问题。此外,文章讨论了在两维格点系统上推广有限温度张量网络计算的进展和未来展望。     

准周期层状铁磁超晶格的实空间重整化群方法

本文用实空间重整化群方法讨论了准周期层状铁磁超晶格的磁自旋波,用Reduce语言推导了decimation变换公式,从而求得了局域格林函数、局域态密度和约化磁矩。发现局域态密度的带宽和约化磁矩与最近邻相互作用J₁、J₂及格点自旋s_a、s_b密切相关。     

SU(3)群平均元格内能的累积展开计算

本文对d维空间SU(3)群的平均元格内能作了解析的累积展开计算.我们用多重级数展开和最陡下降法来计算SU(3)单链积分.两种方法在高精确度下相符.计算结果表明累积展开适用于3维空间格点规范理论.     

DNA分子链电子结构特性研究

在单电子紧束缚近似下，建立了一维无序二元DNA分子链模型，计算了链长为2×10⁴个碱基对的DNA分子链的电子态密度、局域化特性，并探讨了碱基对的不同组分、格点能量无序度对电子局域态的影响.结果表明：由于DNA分子链中格点能量无序及碱基对的不同组分的存在，其电子波函数呈现出局域化的特性，而局域长度作为衡量电子局域化程度的一个尺度，受碱基对的组分及格点能量无序度的影响. 关键词： DNA分子链 电子结构 电子局域态 局域长度     

精确到累积展开三级贡献的U_1及SU_2平均元格内能的解析结果

我们在格点规范理论中应用累积展开的方法,在4维和5维时空解析地计算了精确到累积展开三级贡献的U_1和SU_2群元格平均内能,计算结果和MonteCarlo数据自洽。本文并对在格点规范理论中使用累积展开方法作了讨论。     

LaOFeAs的反铁磁能带结构

基于密度泛函理论(DFT),采用线性缀加平面波展式结合改进的局域轨道方法(APW+lo),对新型超导材料LaOFeAs的结构进行了计算和分析.反铁磁计算的结果表明,由于巡游电子的贡献,系统具有负的磁矩.费米面附近两种自旋电子的能带在Г点附近具有显著差异,自旋向下的一条空带在此形成了与自旋向上未满填充导带局域相似的结构.而在其他K点,这两种自旋能带的结构基本相同.     

Derivation of the density functional theory from the cluster expansion

The density functional theory is derived from a cluster expansion by truncating the higher-order correlations in one and only one term in the kinetic energy. The formulation allows self-consistent calculation of the exchange correlation effect without imposing additional assumptions to generalize the local density approximation. The pair correlation is described as a two-body collision of bound-state electrons, and modifies the electron- electron interaction energy as well as the kinetic energy. The theory admits excited states, and has no self-interaction energy.     

Electron momentum distribution in palladium

Results of a band structure calculation of the electron momentum distribution (EMD) for positron annihilation and Compton scattering in Pd are reported. Significant anisotropy in the EMD for 〈100〉, 〈110〉 and 〈111〉 direction is indicated.     

单轴〈111〉应力硅价带结构计算

基于k·p微扰法计算了单轴〈111〉应力作用下硅的价带结构, 并与未受应力时体硅的价带结构进行了比较. 给出了单轴〈111〉应力作用下硅价带顶处能级的移动、分裂以及空穴有效质量的变化情况. 计算所得未受应力作用时硅价带顶处重空穴带、轻空穴带有效质量与相关文献报道体硅有效质量结果一致. 拓展了单轴应力硅器件导电沟道应力与晶向的选择范围,给出的硅价带顶处重空穴带、轻空穴带能级间的分裂值和有效质量随应力的变化关系可为单轴〈111〉应力硅其他物理参数的计算提供参考. 关键词： 单轴应力硅 k·p法')" href="#">k·p法 价带结构     

On the adsorption of oxygen on the Mo{110} surface and its vicinals

The adsorption of oxygen on a Mo{110} surface and four vicinal planes with steps parallel to 〈100〉, 〈110〉 and 〈111〉 directions, is studied by Auger electron spectroscopy (AES) and low energy electron diffraction (LEED). The work has the goal to elucidate whether O adsorption on Mo{110} is really as different from O adsorption on W{110} as reported, and what is the cause of the apparent discrepancies between the various reported sticking coefficients on stepped surfaces.     

Electron correlation effects in resonant inelastic X-ray scattering of NaV2O5

Element- and site-specific resonant inelastic x-ray scattering spectroscopy (RIXS) is employed to investigate electron correlation effects in NaV2O5. In contrast to single photon techniques, RIXS at the vanadium L3 edge is able to probe d-d* transitions between V d-bands. A sharp energy loss feature is observed at -1.56 eV, which is well reproduced by a model calculation including correlation effects. The calculation identifies the loss feature as excitation between the lower and upper Hubbard bands and permits an accurate determination of the Hubbard interaction term U = 3.0 +/- 0.2 eV.     

Theory of semi-infinite metals

A general, self-consistent solution of Schrödinger's equation for an electron in semi-infinite metal is obtained based on the propagation matrix method. It has the following advantage: Its zero order approximation, being consistent with the band structure and retaining the simplicity of the jellium model theory, appears to be very efficient in estimating the anisotropy of the electronic surface properties. The theory is applied to the Na crystal in the 〈110〉, 〈100〉 and 〈111〉 orientations.     

A study of Fermi surfaces of the α-phase Cu-Ge and Cu-Si alloys by positron annihilation

Angular correlation measurements on the fcc solid solutions of Cu?Ge and Cu?Si alloys have been carried out on single crystals with four crystallographic orientations by a crossed-slit geometry. The results on both the alloys are nearly the same. The 〈111〉-neck radius and the 〈100〉-radius of the Fermi surfaces increase almost linearly with increasing electron concentration in accord with previous results on Cu?Al and Cu?Zn alloys. The Fermi surface does not touch the square faces of the Brillouin zone at the solubility limit. The results agree fairly well with a calculation based on the sinking-conduction band model.     

Competition between surface energy and interphase energy in transition region and diameter-dependent orientation of silicon nanowires

A small sandwiched transition region between the Au catalysis droplet and silicon nanowires (SiNWs) is proposed to investigate the diameter-dependent orientation of SiNWs grown by the vapor-liquid-solid (VLS) mechanism. Atomic-scale calculation shows that for a given transition region width, there is always a critical diameter. Below the critical value, surface energy dominates and the 〈1 1 0〉 orientation is preferred, whereas at larger diameters, the interphase energy dominates and SiNWs grow along the 〈1 1 1〉 direction. The variability of the critical diameter is also included in our model by adjusting the transition region width. The theoretical results are in agreement with those from experiments.     

Angle-resolved ups measurements in a modified LEED system

A LEED chamber has been modified to include a differentially pumped discharge lamp (He or Ne) and an additional retarding grid electron energy analyser for UPS. This small analyser is located at right angles to the LEED analyser and does not interfere with normal LEED and Auger operations. The UPS signal is amplified by a channel plate multiplier and accelerated onto a phosphor-coated screen. Directional information is obtained by scanning this screen with a collimated photomultiplier detector. A phase-lock amplifier is used to differentiate the signal from the photomultipler. Alternatively the phosphor screen can be used as a collector to measure a total spectrum. The acceptance angle of the UPS analyser is 90°. In the angular resolving mode it is possible to observe emission from a (100) fcc crystal in the 〈100〉, 〈110〉 and 〈111〉 directions with a fixed incident photon angle in the range 20–40° to the normal. The acceptance angle of the detector was usually ~7° but this can be varied by changing the collimating tube on the photomultipler. The direction dependent features of the d-band spectrum of clean nickel with a (100) surface have been examined. Characteristic features were observed for each of the 〈100〉, 〈111〉 and 〈110〉 directions. These are compared with those reported for crystals with the corresponding surface orientations. The effects resulting from the chemisorption of nitric oxide on this nickel crystal have also been investigated.     

Large magnetic anisotropy in single crystal us

It is shown for ferromagnetic US that an extremely large anisotropy restrains magnetic moments to 〈111〉 easy axes, resulting in a near cos θ angular dependence of the magnetization away from the 〈111〉 axes. This is further confirmed by torque measurements, which in addition show large hysteresis effects upon rotation through the hard axes. It is illustrated through torque and magnetization measurements that a near stable domain configuration can be established by field rotation through decreasing angular amplitude around a hard 〈001〉 direction. The anisotropy constant K₁(T) is estimated by computing the small angle through which the magnetization deviates from the 〈111〉 axes when a field is applied along the [001] direction.