Nonrelativistic Shannon information entropy for Kratzer potential

The Shannon information entropy is investigated within the nonrelativistic framework. The Kratzer potential is considered as the interaction and the problem is solved in a quasi-exact analytical manner to discuss the ground and first excited states. Some interesting features of the information entropy densities as well as the probability densities are demonstrated.The Bialynicki–Birula–Mycielski inequality is also tested and found to hold for these cases.     

Calculation of charge and transition charge densities in some even mass Ge isotopes from microscopic nuclear structure wave functions

Microscopic nuclear structure wave functions obtained within the EXCITED FED VAMPIR approach are used to calculate the charge densities for the ground states as well as the transition charge densities for the transitions from the ground to the first and second 2⁺ states in some doubly even Ge isotopes. The results are compared with the data extracted from elastic and inelastic electron scattering experiments. Except for the heavier isotopes, where the calculations fail to yield enough collectivity, rather nice agreement is obtained. This result strongly supports the theoretically predicted shape coexisting structures in the low spin states of the nuclei in this mass region.     

硅酸锌的电子结构

采用局域密度泛函理论和第一性原理的方法,计算四方结构和六角结构硅酸锌的平衡晶格常数、电子态密度和能带结构。计算结果表明,四方结构硅酸锌的平衡晶格常数为0.71048nm,六角结构为1.40877nm,两者与实验值的误差均在1%左右。态密度图显示,主要电子态分布在-7.18～0.00eV和2.79～10.50eV两个能量区域;同时,不同元素电子对导带和价带有不同贡献,其中氧的p态电子对价带顶贡献最大,锌的s态电子对导带底贡献最大。能带计算表明,四方与六角结构硅酸锌均为直接带隙半导体,禁带宽度分别为2.66,2.89eV。     

One-particle properties of compositionally modulated alloys in the coherent potential approximation

We propose a simple generalization of the original single-site coherent potential approximation (CPA) applicable to compositionally modulated alloys. Although the original single-site CPA gives an almost structureless density of states, we find that for strong modulation and relatively strong scattering our generalization of the CPA yields densities of states which exhibit considerable structure and which represent the exact densities of states remarkably well. In this sense our generalization is more accurate than the original CPA from which it was obtained.     

Contravariant densities, complete distancesand relative fidelities for quantum channels

Introducing contravariant trace densities for quantum states, we restore one-to-one correspondencebetween quantum operations described by normal CP maps and their trace densities as Hermitian-positive operator-valued contravariant kernels. The CB-norm distance between two quantum operations is explicitly expressed in terms of these densities as the supremum over the input states. A larger C-distance is given as the natural norm distance for the channel densities, and another, Helinger type complete distance (CH distance), related to the minimax mean square fidelity optimization problem by purification of quantum channels, is also introduced and evaluated in terms of their contravariant trace densities. It is proved that the CH distance between two channels is equivalent to the CB distance. An operational meaning for these distances and relative complete fidelity for quantum channels is given in terms of quantum encodings producing optimal entanglements of quantum states for an opposite and output systems.     

Parity dependence of nuclear level densities

A simple formula for the ratio of the number of odd- and even-parity states as a function of temperature is derived. This formula is used to calculate the ratio of level densities of opposite parities as a function of excitation energy. We test the formula with quantum Monte Carlo shell model calculations in the (pf+g(9/2)) shell. The formula describes well the transition from low excitation energies where a single parity dominates to high excitations where the two densities are equal.     

Quantum-classical correspondence for motion on a plane with deficit angle

A particle constrained to move on a cone and bound to its tip by harmonic oscillator and Coulomb-Kepler potentials is considered both in the classical as well as in the quantum formulations. The SU(2) coherent states are formally derived for the former model and used for showing some relations between closed classical orbits and quantum probability densities. Similar relations are shown for the Coulomb-Kepler problem. In both cases a perfect localization of the densities on the classical solutions is obtained even for low values of quantum numbers.     

XPS valence bands of Ti,Zr, Nb,Mo and Hf

The XPS valence band spectra of polycrystalline Ti, Zr, Nb, Mo and Hf have been measured with a resolution of 0.6 eV. The spectra were compared with theoretical densities of states. Good agreement is achieved if the partial densities of states are considered and a many body line shape function and life time broadening are taken into account. The sigularity index determined at various core lines as well as the experimentally determined relative valence band cross sections are reported.     

用LMTO方法对清洁Nb(100)面电子结构的研究

用LMTO-ASA方法计算了铌的体态密度和清洁Nb(100)表面的局域态密度以及有关的表面能。所计算的体态密度与用其它方法计算的态密度符合得很好,表面能则支持了低能电子衍射(LEED)动力学计算的结果,并且通过分析表面局域态密度,提出了清洁Nb(100)表面存在表面态,表面态位于费密能级的上方。 关键词：     

Some remarks on the maximum adsorption energy

The Green function for a semi-infinite unsymmetric sp-band monatomic linear chain is derived. The electronic densities of states for the first few layers as well as the energy and the decaying constant of the Shockley surface state have been calculated. We also observe that the Shockley surface state can exist in both the direct and the indirect energy gaps.     

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.     

OsSi2电子结构和光学性质的研究

采用基于第一性原理的密度泛函理论赝势平面波方法,对正交相OsSi₂的电子结构、态密度和光学性质进行了理论计算,能带结构计算表明它是一种间接带隙半导体,禁带宽度为0813 eV;其价带主要由Os的5d和Si的3p态电子构成;导带主要由Si的3s,3p以及Os的5d态电子构成;静态介电常数ε₁（0）=1543; 折射率n＝393并利用计算的能带结构和态密度分析了OsSi₂的介电函数、吸收系数、折射率、反射率、 关键词： 2')" href="#">OsSi₂ 第一性原理 电子结构 光学性质     

Studies of hyperfine splittings and spin distributions of the lowest excited triplet states of substituted benzenes and pyridines

Hyperfine splittings and linewidths of the E.P.R. spectra of the lowest excited triplet states of several cyano-substituted benzenes, pyridines and 1,2,4,5-tetrachlorobenzene were studied, and spin distributions were estimated. These spin distributions as well as the zero field parameters were discussed in terms of the modified benzene π electron MO. It is shown that one excited configuration dominates in the studied systems, but a small amount of configuration mixing is necessary in order to explain ZFS. The experimentally determined spin densities were compared with those calculated from UHF methods in the case of benzonitrile and phenylacetylene. The calculated spin densities agree well with those estimated experimentally when proper choice of integral is made. It is also shown that the spin distributions in triplet state and radical anions are similar in the systems studied here. The geometries of the excited triplet states of substituted benzenes are also investigated from UHF calculation.     

A tight binding analysis of the step-dependent density of 〈111〉 surface states for covalent semiconductors

The influence of steps on the electronic dangling bonds surface states is studied in a tightbinding approximation. It is first shown how surface states can be studied separately as a two dimensional problem, using the concept of effective interactions between dangling bonds. This technique is applied to perfect 〈111〉 surfaces where a nearest neighbour approximation reproduces fairly well the existing dispersion curves. This simplified model is then used for a systematic analysis of the existence of localized states associated with steps. The results are found to provide a theoretical interpretation of the observed features appearing when step densities are important.     

Electronic structure of MgS and MgYb2S4: Electron Energy-Loss Spectroscopy and self-consistent multiple scattering calculations

The electronic structure of MgS and MgYb₂S₄ have been studied using the fine structure of the Mg-K, S-K, Mg-L_2,3, S-L_2,3 and Yb-N₅ edges measured by electron energy-loss spectroscopy (EELS). Our experimental results are compared with real-space full multiple scattering calculations as incorporated in the FEFF9.6 code. All edges are very well reproduced. Total and partial densities of states have been calculated. The calculated densities of states of Mg and S are similar in both compounds. The energy distribution of these states suggests a covalent nature for both materials. For MgYb₂S₄ a band gap smaller than for MgS is predicted. In this compound the top of the valence band and the bottom of the conduction band are dominated by Yb states.     

Phonon spectra and the one-phonon and two-phonon densities of states of UO<Subscript>2</Subscript> and PuO<Subscript>2</Subscript>

The vibrational spectra of uranium dioxide UO₂ and plutonium dioxide PuO₂, as well as the one-phonon densities of states and thermal occupation number weighted two-phonon densities of states, have been calculated within the framework of the phenomenological rigid ion model. It has been shown that the acoustic and optical branches of the spectra are predominantly determined by vibrations of the metal and oxygen atoms, respectively, because the atomic masses of the metal and oxygen differ from each other by an order of magnitude. On this basis, the vibrational spectra can be represented in two Brillouin zones, i.e., in the Brillouin zone of the crystal and the Brillouin zone of the oxygen sublattice. In this case, the number of optical branches decreases by a factor of two. The two-phonon densities of states consist of two broad structured peaks. The temperature dependences of the upper peak exhibit a thermal broadening of the phonon lines L01 and L02 in the upper part of the optical branches. The lower peak is responsible for the thermal broadening of the lowest two optical (T02, T01) and acoustic (LA, TA) branches.     

用二维复式晶格有限集团模型计算聚乙炔的电子结构

以二维复式晶格作为有限系统的集团模型,在紧束缚近似下,计算了π电子在最近邻及次近邻跳跃集团的态密度.讨论了不同结构参数对态密度及带宽的影响.     

Time-resolved K-shell x-ray spectra of nanosecond laser-produced titanium tracer in gold plasmas

A study of a nanosecond laser irradiation on the titanium-layer-buried gold planar target is presented. The time-resolved x-ray emission spectra of titanium tracer are measured by a streaked crystal spectrometer. By comparing the simulated spectra obtained by using the FLYCHK code with the measured titanium spectra, the temporal plasma states, i.e., the electron temperatures and densities, are deduced. To evaluate the feasibility of using the method for the characterization of Au plasma states, the deduced plasma states from the measured titanium spectra are compared with the Multi-1D hydrodynamic simulations of laser-produced Au plasmas. By comparing the measured and simulated results, an overall agreement for the electron temperatures is found, whereas there are deviations in the electron densities. The experiment-theory discrepancy may suggest that the plasma state could not be well reproduced by the Multi-1D hydrodynamic simulation, in which the radial gradient is not taken into account. Further investigations on the spectral characterization and hydrodynamic simulations of the plasma states are needed. All the measured and FLYCHK simulated spectra are given in this paper as datasets. The datasets are openly available at http://www.doi.org/10.57760/sciencedb.j00113.00032.     

Collective transition densities in neutron-rich nuclei

Quadrupole transition densities in neutron-rich nuclei in the vicinity of the neutron drip-line are calculated in the framework of the Random Phase Approximation. The continuum is treated by expansion in oscillator functions. We focus on the states which contribute to the usual Giant Quadrupole Resonance, and not on the low-lying strength which is also expected in such nuclei and whose collective character is still under debate. We find that, due to the large neutron skin in these nuclei, the isoscalar and isovector modes are in general strongly mixed. We further show that the transition densities corresponding to the GQR states can be reasonably well described by the collective model in terms of in phase and out of phase oscillations of neutron and proton densities which have different radii.     

THE RESEARCH OF ELECTRONIC PROPERTIES OF HYDROGENATED а-Si

We first used Bethe lattice method and coherent potential approximation method to calculate the densities of bulk and surface states for a-Si,a-Si:H. The ideal vacancies were also studied.The results agree with experiments and other works.Dihedral disorder contributes to the submerging of a peak and sp peak of the valence band.In hydrogenated case,extra structure appears in the spectrum of densities of surface states.Doped hydrogen affects the densities of bulk states in the gap in principle,but hydrogen is not important for densities of surface states in the gap.Finally,we obtained self-energies which are in good.agreement with the empirical results from experiments and other methods^[1].