Critical radius and dipole polarizability for a confined system

The analytical transfer matrix method (ATMM) is applied to calculating the critical radius $r_{\rm c}$ and the dipole polarizability $\alpha_{\rm d}$ in two confined systems: the hydrogen atom and the Hulth\'{e}n potential. We find that there exists a linear relation between $r_{\rm c}^{1/2}$ and the quantum number $n_{r}$ for a fixed angular quantum number $l$, moreover, the three bounds of $\alpha_{\rm d}$ ($\alpha_{\rm d}^{K}$, $\alpha_{\rm d}^{B}$, $\alpha_{\rm d}^{U}$) satisfy an inequality: $\alpha_{\rm d}^{K}\leq\alpha_{\rm d}^{B}\leq\alpha_{\rm d}^{U}$. A comparison between the ATMM, the exact numerical analysis, and the variational wavefunctions shows that our method works very well in the systems.     

Study on spectroscopic parameters and molecular constants of HCl(X~1Σ~+) molecule by using multireference configuration interaction approach

Equilibrium internuclear separations, harmonic frequencies and potential energy curves (PECs) of HCl($X^{1}\Sigma ^{ + })$ molecule are investigated by using the highly accurate valence internally contracted multireference configuration interaction (MRCI) approach in combination with a series of correlation-consistent basis sets in the valence range. The PECs are all fitted to the Murrell--Sorbie function, and they are used to accurately derive the spectroscopic parameters ($D_{\rm e}$, $D_{0}$, $\omega_{\rm e}\chi_{\rm e}$, $\alpha_{\rm e}$ and $B_{\rm e})$. Compared with the available measurements, the PEC obtained at the basis set, aug-cc-pV5Z, is selected to investigate the vibrational manifolds. The constants $D_{0}$, $D_{\rm e}$, $R_{\rm e}$, $\omega_{\rm e}$, $\omega_{\rm e}\chi_{\rm e}$, $\alpha_{\rm e}$ and $B_{\rm e}$ at this basis set are 4.4006~eV, 4.5845~eV, 0.12757~nm, 2993.33~cm$^{ - 1}$, 52.6273~cm$^{ - 1}$, 0.2981~cm$^{ - 1}$ and 10.5841~cm$^{ - 1}$, respectively, which almost perfectly conform to the available experimental results. With the potential determined at the MRCI/aug-cc-pV5Z level of theory, by numerically solving the radial Schr\"{o}dinger equation of nuclear motion in the adiabatic approximation, a total of 21 vibrational levels are predicted. Complete vibrational levels, classical turning points, inertial rotation and centrifugal distortion constants are reproduced, which are in excellent agreement with the available Rydberg--Klein--Rees data. Most of these theoretical vibrational manifolds are reported for the first time to the best of our knowledge.     

Tetrapartite entanglement measures of generalized GHZ state in the noninertial frames

Using a single-mode approximation, we carry out the entanglement measures, e.g., the negativity and von Neumann entropy when a tetrapartite generalized GHZ state is treated in a noninertial frame, but only uniform acceleration is considered for simplicity. In terms of explicit negativity calculated, we notice that the difference between the algebraic average $\pi_{4}$ and geometric average $\varPi_{4}$ is very small with the increasing accelerated observers and they are totally equal when all four qubits are accelerated simultaneously. The entanglement properties are discussed from one accelerated observer to all four accelerated observers. It is shown that the entanglement still exists even if the acceleration parameter $r$ goes to infinity. It is interesting to discover that all 1-1 tangles are equal to zero, but 1-3 and 2-2 tangles always decrease when the acceleration parameter $r$ increases. We also study the von Neumann entropy and find that it increases with the number of the accelerated observers. In addition, we find that the von Neumann entropy $S_{\text{ABCDI}}$, $S_{\text{ABCIDI}}$, $S_{\text{ABICIDI}}$ and $S_{\text{AIBICIDI}}$ always decrease with the controllable angle $\theta$, while the entropies $S_{3-3~\rm non}$, $S_{3-2~\rm non}$, $S_{3-1~\rm non}$ and $S_{3-0~\rm non}$ first increase with the angle $\theta$ and then decrease with it.     

Electron tunnelling phase time and dwell time through an associated delta potential barrier

The electron tunnelling phase time τP and dwell time τD through an associated delta potential barrier U(x) = ξδ(x) are calculated and both are in the order of 10^-17～10^-16s. The results show that the dependence of the phase time on the delta barrier parameter ξ can be described by the characteristic length lc = h^2/meξ and the characteristic energy Ec=meξ^2/h^2 of the delta barrier, where me is the electron mass, lc and Ec are assumed to be the effective width and height of the delta barrier with lcEc=ξ, respectively. It is found that TD reaches its maximum and τD = τp as the energy of the tunnelling electron is equal to Ec/2, i.e. as lc =λDB, λDB is de Broglie wave length of the electron.     

Effect of substrate temperature on the growth and properties of boron-doped microcrystalline silicon films

Highly conductive boron-doped hydrogenated microcrystalline silicon (\mu c-Si:H) films are prepared by very high frequency plasma enhanced chemical vapour deposition (VHF PECVD) at the substrate temperatures $T_{\rm S})$ ranging from 90$^\circ$C to 270$^\circ$C. The effects of $T_{\rm S}$ on the growth and properties of the films are investigated. Results indicate that the growth rate, the electrical (dark conductivity, carrier concentration and Hall mobility) and structural (crystallinity and grain size) properties are all strongly dependent on $T_{\rm S}$. As $T_{\rm S}$ increases, it is observed that 1) the growth rate initially increases and then arrives at a maximum value of 13.3 nm/min at $T_{\rm S}$=210$^\circ$C, 2) the crystalline volume fraction ($X_{\rm c})$ and the grain size increase initially, then reach their maximum values at $T_{\rm S}$=140$^\circ$C, and finally decrease, 3) the dark conductivity ($\sigma _{\rm d})$, carrier concentration and Hall mobility have a similar dependence on $T_{\rm S}$ and arrive at their maximum values at $T_{\rm S}$=190$^\circ$C. In addition, it is also observed that at a lower substrate temperature $T_{\rm S}$, a higher dopant concentration is required in order to obtain a maximum $\sigma _{\rm d}$.     

Spin polarization effect for Cr2 molecule

Density functional theory （DFT） （B3P86） of Gaussian 03 has been used to optimize the structure of the Cr2 molecule, a transition metal element molecule. The result shows that the ground state for the Cr2 molecule is a 13- multiple state, indicating that there exists a spin polarization effect in the Cr2 molecule. Meanwhile, we have not found any spin pollution because the wave function of the ground state does not mingle with wave functions of higher-energy states. So the ground state for Cr2 molecule being a 13-multiple state is indicative of spin polarization effect of the Cr2 molecule among transition metal elements, that is, there are 12 parallel spin electrons in the Cr2 molecule. The number of non-conjugated electrons is greatest. These electrons occupy different spatial orbitals so that the energy of the Cr2 molecule is minimized. It can be concluded that the effect of parallel spin in the Cr2 molecule is larger than the effect of the conjugated molecule, which is obviously related to the effect of electron d delocalization. In addition, the Murrell Sorbie potential functions with the parameters for the ground state and other states of the Cr2 molecule are derived. The dissociation energy De for the ground state of the Cr2 molecule is 0.1034eV, equilibrium bond length Re is 0.3396 nm, and vibration frequency we is 73.81cm^-1. Its force constants f2, f3 and f4 are 0.0835, -0.2831 and 0.3535 aJ. nm^-4 respectively. The other spectroscopic data for the ground state of the Cr2 molecule ωeχe, Be and αe are 1.2105, 0.0562 and 7.2938 x 10^-4cm^-1 respectively.     

A note on localized transition in the spin-boson model by variational calculation

We present mathematical analyses of the evolution of solutions of the self-consistent equation derived from variational calculations based on the displaced-oscillator-state and the displaced-squeezed-state in spin-boson model at a zero temperature and a finite temperature. It is shown that, for a given spectral function defined as J（w） = π∑k Ck^2 = π/2αw^8w^1-s, there exists a universal sc for both kinds of variational schemes, the localized transition happens only for 2 s ≤ sc, moreover, the localized transition is discontinuous for s 〈 sc while a continuous transition always occurs when s = sc. At T = 0, we have sc = 1, while for T ≠ 0, sc = 2 which indicates that the localized transition in super-Ohmic case still exists, manifesting that the result is in discrepancy with the existing result.     

Coupling constant in dispersive model

The average of the moments for event shapes in e ^?+? e??→hadrons within the context of next-to-leading order (NLO) perturbative QCD prediction in dispersive model is studied. Moments used in this article are $\langle {1-T}\rangle$ , $\langle \rho\rangle$ , $\langle {B_{\rm T}}\rangle$ and $\langle {B_{\rm W} }\rangle$ . We extract α _s, the coupling constant in perturbative theory and α ₀ in the non-perturbative theory using the dispersive model. By fitting the experimental data, the values of $\alpha_{\rm s} ({M_{\rm Z^0} })=0.1171\pm 0.00229$ and $\alpha_0 \left( {\mu_{\rm I} =2\,{\rm GeV}} \right)=0.5068\pm 0.0440$ are found. Our results are consistent with the above model. Our results are also consistent with those obtained from other experiments at different energies. All these features are explained in this paper.     

Josephson vortices and intrinsic Josephson junctions in the layered iron-based superconductor Ca10(Pt3As8)((Fe0.9Pt0.1)2As2)5

Modulated electronic state due to the layered crystal structures brings about moderate anisotropy of superconductivity in the iron-based superconductors and thus Abrikosov vortices are expected in the mixed state. However, based on the angular and temperature dependent transport measurements in iron-based superconductor Ca$_{10}$(Pt$_3$As$_8$)((Fe$_{0.9}$Pt$_{0.1}$)$_2$As$_2$)$_5$ with $T_{\rm c} \simeq 12$ K, we find clear evidences of a crossover from Abrikosov vortices to Josephson vortices at a crossover temperature $T^{\star} \simeq 7 $ K, when the applied magnetic field is parallel to the superconducting FeAs layers, i.e., the angle between the magnetic field and the FeAs layers $\theta = 0^\circ$. This crossover to Josephson vortices is demonstrated by an abnormal decrease (increase) of the critical current (flux-flow resistance) below $T^{\star}$, in contrast to the increase (decrease) of the critical current (flux-flow resistance) above $T^{\star}$ expected for Abrikosov vortices. Furthermore, when $\theta$ is larger than $0.5^\circ$, the flux-flow resistance and critical current have no anomalous behaviors across $T^{\star}$. These anomalous behaviors can be understood in terms of the distinct transition from the well-pinned Abrikosov vortices to the weakly-pinned Josephson vortices upon cooling, when the coherent length perpendicular to the FeAs layers $\xi_\bot$ becomes shorter than half of the interlayer distance $d/2$. These experimental findings indicate the existence of intrinsic Josephson junctions below $T^{\star}$ and thus quasi-two-dimensional superconductivity in Ca$_{10}$(Pt$_3$As$_8$)((Fe$_{0.9}$Pt$_{0.1}$)$_2$As$_2$)$_5$, similar to those in the cuprate superconductors.     

Kiselev黑洞的热力学性质和物质吸积特性

本文考虑带有黑洞视界和宇宙视界的Kiselev时空.研究以黑洞视界和宇宙视界为边界的系统的热力学性质.统一地给出了两个系统的热力学第一定律;在黑洞视界半径远小于宇宙视界半径的情况下,近似地计算了通过宇宙视界和黑洞视界的热能.然后,探讨Kiselev时空的物质吸积特性.在吸积能量密度正比于背景能量密度的条件下给出黑洞的吸积率,讨论了黑洞吸积率与暗能量态方程参数的关系.     

Spin polarization effect for Co2 molecule

The density functional theory (DFT)(b3p86) of Gaussian 03 has been used to optimize the structure of the Co$_{2}$ molecule, a transition metal element molecule. The result shows that the ground state for the Co$_{2}$ molecule is a 7-multiple state, indicating a spin polarization effect in the Co$_{2}$ molecule. Meanwhile, we have not found any spin pollution because the wavefunction of the ground state is not mingled with wavefunctions of higher-energy states. So for the ground state of Co$_{2}$ molecule to be a 7-multiple state is the indicative of spin polarization effect of the Co$_{2}$ molecule, that is, there exist 6 parallel spin electrons in a Co$_{2}$ molecule. The number of non-conjugated electrons is the greatest. These electrons occupy different spacial orbitals so that the energy of the Co$_{2}$ molecule is minimized. It can be concluded that the effect of parallel spin in the Co$_{2}$ molecule is larger than the effect of the conjugated molecule, which is obviously related to the effect of electron d delocalization. In addition, the Murrell--Sorbie potential functions with the parameters for the ground state and the other states of the Co$_{2}$ molecule are derived. The dissociation energy $De$ for the ground state of Co$_{2}$ molecule is 4.0489eV, equilibrium bond length $R_{\rm e}$ is 0.2061~nm, and vibration frequency $\omega _\e $ is 378.13~cm$^{ - 1}$. Its diatomic molecule force constants $f_2$, $f_3$, and $f_4$ are 2.4824~aJ$\cdot$nm$^{ - 2}$, -7.3451~aJ$\cdot$nm$^{ - 3}$, and 11.2222~aJ$\cdot$nm$^{ - 4 }$respectively(1~aJ=$10^{-18}$~J). The other spectroscopic data for the ground state of Co$_{2}$ molecule $\omega_{\e}\chi _{\e}$, $B_{\e}$, and $\alpha_{\e}$ are 0.7202~cm$^{-1}$, 0.1347~cm$^{-1 }$, and 2.9120$\times $ 10$^{-1}$~cm$^{-1}$ respectively. And $\omega_{\e}\chi _{\e}$ is the non-syntonic part of frequency, $B_{\e}$ is the rotational constant, $\alpha_{\e}$ is revised constant of rotational constant for non-rigid part of Co$_2$ molecule.     

Enhanced optical nonlinear absorption of graded Au--TiO2 composite films

This paper reports that single-layer and graded Au-TiO2 granular composite films with Au atom content 15%- 66% were prepared by using reactive co-sputtering technique. The third-order optical nonlinearity of single-layer and graded composite films was investigated by using s- and p-polarized Z-scans in femtosecond time scale. The nonlinear absorption coefficient βeff of single-layer Au-TiO2 films is measured to be -2.3×10^3-0.76×10^3 cm/GW with Au atom content 15%-66%. The βeff value of the 10-layer Au-TiO2 graded film is enhanced to be -2.1×10^4cm/GW calculated from p-polarized Z-scans, which is about ten times the maximum βeff of single-layer films. Broadened response in the wavelength region 730-860 nm of the enhanced optical nonlinearity of graded Au-TiO2 composite films was also investigated.     

The influence of SiNx substrate on crystallinity of μc-Si film used in thin film transistors

This paper found that the crystalline volume ratio （Xc） of μc-Si deposited on SiNx substrate is higher than that on 7059 glass. At the same silane concentration （SC） （for example, at SC=2%）, the Xc of μc-Si deposited on SiNx is more than 64%, but just 44% if deposited on Conning 7059. It considered that the ‘hills＇ on SiNx substrate would promote the crystalline growth of μc-Si thin film, which has been confirmed by atomic force microscope （AFM） observation. Comparing several thin film transistor （TFT） samples whose active-layer were deposited under various SC, this paper found that the appropriate SC for the μc-Si thin film used in TFT as active layer should be more than 2%, and Xc should be around 50%. Additionally, the stability comparison of μc-Si TFT and a-Si TFT is shown in this paper.     

A percolation study of RTS noise in deep sub-micron MOSFET by Monte Carlo simulation

Based on percolation theory and random telegraph signal (RTS) noise generation mechanism, a numerical model for RTS in deep submicron metal-oxide-semiconductor field-effect transistor (MOSFET) was presented, with which the dependence of Tc/Te (where Tc=capture time, Te=emission period ) on energy levels and trap depth with respect to the interface of traps can be simulated. Compared with experimental results, the simulated ones showed a good qualitative agreement.     

New criterion in predicting glass forming ability of various glass-forming systems

It has been confirmed that glass-forming ability （GFA） of supercooled liquids is related to not only liquid phase stability but also the crystallization resistance. In this paper, it is found that the liquid region interval （T1 - Tg） characterized by the normalized parameter of Tg/T1 could reflect the stability of glass-forming liquids at the equilibrium state, whilst the normalization of supercooled liquid region △Tx=（Tx - Tg）, i.e. △Tx/Tx （wherein T1 is the liquidus temperature, Tg the glass transition temperature, and Tx the onset crystallization temperature） could indicate the crystallization resistance during glass formation. Thus, a new parameter, defined as ζ = Tg/T1＋△Tx/Tx is established to predict the GFA of supercooled liquids. In comparison with other commonly used criteria, this parameter demonstrates a better statistical correlation with the GFA for various glass-forming systems including metallic glasses, oxide glasses and cryoprotectants.     

New criterion in predicting glass forming ability of various glass-forming systems

It has been confirmed that glass-forming ability (GFA) of supercooled liquids is related to not only liquid phase stability but also the crystallization resistance. In this paper, it is found that the liquid region interval ($T_{\rm l}-T_{\rm g})$ characterized by the normalized parameter of $T_{\rm g}$/$T_{\rm l}$ could reflect the stability of glass-forming liquids at the equilibrium state, whilst the normalization of supercooled liquid region $\Delta T_{\rm x}$=($T_{\rm x}-T_{\rm g})$, i.e. $\Delta T_{\rm x}$/$T_{\rm x}$ (wherein $T_{\rm l}$ is the liquidus temperature, $T_{\rm g}$ the glass transition temperature, and $T_{\rm x}$ the onset crystallization temperature) could indicate the crystallization resistance during glass formation. Thus, a new parameter, defined as $\xi =T_{\rm g}$/$T_{\rm l}+\Delta T_{\rm x}$/$T_{\rm x}$ is established to predict the GFA of supercooled liquids. In comparison with other commonly used criteria, this parameter demonstrates a better statistical correlation with the GFA for various glass-forming systems including metallic glasses, oxide glasses and cryoprotectants.     

Correspondence between classical dynamics and recurrence spectra of Rydberg hydrogen atom near a metal surface

The chaotic behaviours of the Rydberg hydrogen atom near a metal surface are presented. A numerical comparison of Poincare surfaces of section with recurrence spectra for a few selected scaled energies indicates the correspondence between classical motion and quantum properties of an excited electron. Both results demonstrate that the scaled energy dominates sensitively the dynamical properties of system. There exists a critical scaled energy εc, for ε 〈 εc, the system is near-integrable, and as the decrease of ε the spectrum is gradually rendered regular and finally turns into a pure Coulomb field situation. On the contrary, if ε 〉 εc, with the increase of ε, the system tends to be non-integrable, the ergodic motion in phase space presages that chaotic motion appears, and more and more electrons are adsorbed on the metal surface, thus the spectrum becomes gradually simple.     

Co-Al-W基高温合金的团簇成分式

Co-Al-W基高温合金具有类似于Ni基高温合金的γ+γ'相组织结构.根据面心立方固溶体的团簇加连接原子结构模型,Ni基高温合金的成分式即最稳定的化学近程序结构单元可以描述为第一近邻配位多面体团簇加上次近邻的三个连接原子.本文应用类似方法,首次给出了Co-Al-W基高温合金的团簇成分式.利用原子半径和团簇共振模型,可计算出Co-Al-W三元合金的团簇成分通式,为[Al-Co_(12)](Co,Al,W)_3,即以Al为中心原子、Co为壳层原子的[Al-Co_(12)]团簇加上三个连接原子.对于多元合金,需要先将元素进行分类:溶剂元素——类Co元素Co (Co, Cr, Fe, Re, Ni,Ir,Ru)和溶质元素——类Al元素Al (Al,W,Mo, Ta,Ti,Nb,V等);进而根据合金元素的配分行为,将类Co元素分为Co~γ(Cr, Fe, Re)和Co~(γ')(Ni, Ir, Ru);根据混合焓,将类Al元素分为Al, W (W, Mo)和Ta (Ta, Ti, Nb, V等).由此,任何多元Co-Al-W基高温合金均可简化为Co-Al伪二元体系或者Co-Al-(W,Ta)伪三元体系,其团簇加连接原子成分式为[Al-Co_(12)](Co_(1.0)Al_(2.0))(或[Al-Co_(12)] Co_(1.0)Al_(0.5)(W,Ta)_(1.5)=Co_(81.250)Al_(9.375)(W,Ta)_(9.375) at.%).其中,γ与γ'相的团簇成分式分别为[Al-Co_(12)](Co_(1.5)Al_(1.5))(或[Al-Co_(12)] Co_(1.5)Al_(0.5)(W,Ta)_(1.0)=Co_(84.375)Al_(9.375)(W,Ta)_(6.250) at.%)和[Al-Co_(12)](Co_(0.5)Al_(2.5))(或[Al-Co_(12)] Co_(0.5)Al_(0.5)(W, Ta)_(2.0)=Co_(78.125)Al_(9.375)(W,Ta)_(12.500)at.%).例如,Co_(82)Al_9W_9合金的团簇成分式为[Al-Co_(12)]Co_(1.1)Al_(0.4)W_(1.4)(～[Al-Co_(12)]Co_(1.0)Al_(0.5)W_(1.5)),其中γ相的团簇成分式为[Al-Co_(12)]Co_(1.6)Al_(0.4)W_(1.0)(～[Al-Co_(12)]Co_(1.5)Al_(0.5)W_(1.0)),γ'相的团簇成分式为[Al-Co_(12)]Co_(0.3)Al_(0.5)W_(2.2)(～[AlCo_(12)]Co_(0.5)Al_(0.5)W_(2.0)).     

Quantum coherent effects in multi-Zeeman-sublevel atomic systems

This paper reports the experimental results on electromagnetically induced absorption （EIA） spectra observed in the system which does not satisfy completely the conditions given by Lezama et al [1999 Phys. Rev. A 59 4732]. EIA signals on the transitions in the Cs D2 line are able to be observed, where Fg ←→ Fe = Fg-1 as open systems. Theoretical model of Lezama et al is good for the case Fg ←→ Fc = Fg ＋ 1, considering spontaneous transfer of atomic coherences or populations this model is not able to explain our experimental results obtained in the case Fg ←→ Fe = Fg - 1. This paper offers a theoretical model which is able to well explain the case Fg ←→ Fc = Fg - 1. It also uses this theoretical model to explain the split and shift of EIA peaks, which have been obtained in experiments.     

Investigations on spectroscopic parameters, vibrational levels, classical turning points and inertial rotation and centrifugal distortion constants for the X1∑+g state of sodium dimer

The density functional theory (B3LYP, B3P86) and the quadratic configuration-interaction method including single and double substitutions (QCISD(T), QCISD) presented in Gaussian03 program package are employed to calculate the equilibrium internuclear distance $R_{\rm e}$, the dissociation energy $D_{\rm e }$ and the harmonic frequency $\omega _{\rm e}$ for the $X{}^{1}\Sigma^{ + }_{\rm g}$ state of sodium dimer in a number of basis sets. The conclusion is gained that the best $R_{\rm e}$, $D_{\rm e}$ and $\omega _{\rm e}$ results can be attained at the QCISD/6-311G(3df,3pd) level of theory. The potential energy curve at this level of theory for this state is obtained over a wide internuclear separation range from 0.16 to 2.0~nm and is fitted to the analytic Murrell--Sorbie function. The spectroscopic parameters $D_{\rm e}$, $D_{0}$, $R_{\rm e}$, $\omega _{\rm e}$, $\omega _{\rm e}\chi _{\rm e}$, $\alpha _{\rm e}$ and $B_{\rm e}$ are calculated to be 0.7219~eV, 0.7135~eV, 0.31813~nm, 151.63~cm$^{ - 1}$, 0.7288~cm$^{ - 1}$, 0.000729~cm$^{ - 1}$ and 0.1449~cm$^{ - 1}$, respectively, which are in good agreement with the measurements. With the potential obtained at the QCISD/6-311G(3df,3pd) level of theory, a total of 63 vibrational states is found when $J=0$ by solving the radial Schr\"{o}dinger equation of nuclear motion. The vibrational level, corresponding classical turning point and inertial rotation constant are computed for each vibrational state. The centrifugal distortion constants ($D_{\upsilon }\, H_{\upsilon }$, $L_{\upsilon }$, $M_{\upsilon }$, $N_{\upsilon }$ and $O_{\upsilon })$ are reported for the first time for the first 31 vibrational states when $J=0$.