Structural, thermodynamic and electronic properties of zinc-blende AlN from first-principles calculations

Structural, thermodynamic and electronic properties of zinc-blende AlN under pressure are investigated by first-principles calculations based on the plane-wave basis set. Through the analysis of enthalpy variation of AlN in the zinc-blende (ZB) and the rock-salt (RS) structures with pressure, we find the phase transition of AlN from ZB to RS structure occurs at 6.7 GPa. By using the quasi-harmonic Debye model, we obtain the heat capacity C_V, Debye temperature Θ_D, Grüneisen parameter γ and thermal expansion coefficient α. The electronic properties including fundamental energy gaps and hydrostatic deformation potentials are investigated and the dependence of energy gaps on pressure is analysed.     

Theoretica Study on defects associated with lead vacancies in PbWO4 crystals

The defects associated with lead vacancies(VPd)in lead tungstate crystals(PbWO4) are investigated by the relativistic self-consistent discrete variational embedded cluster method.We focus on the density of states and the effect of Vpb on surroundings,the results show that the existence of Vpb can diminish the bandwidth of WOr^2- group,however,it can neither produce O^- and Pb^3 ions nor result in absorptions at 350 and 420nm,The charge balance of VPb may be evenly compensated by the surrounding oxygen ions.     

Investigation of the characteristics of GIDL current in 90nm CMOS technology

A specially designed experiment is performed for investigating gate-induced drain leakage (GIDL) current in 90nm CMOS technology using lightly-doped drain (LDD) NMOSFET. This paper shows that the drain bias $V_{\rm D}$ has a strong effect on GIDL current as compared with the gate bias $V_{\rm G}$ at the same drain--gate voltage $V_{\rm DG}$. It is found that the difference between $I_{\rm D}$ in the off-state $I_{\rm D}-V_{\rm G}$ characteristics and the corresponding one in the off-state $I_{\rm D}-V_{\rm D}$ characteristics, which is defined as $I_{\rm DIFF}$, versus $V_{\rm DG}$ shows a peak. The difference between the influences of $V_{\rm D}$ and $V_{\rm G}$ on GIDL current is shown quantitatively by $I_{\rm DIFF}$, especially in 90nm scale. The difference is due to different hole tunnellings. Furthermore, the maximum $I_{\rm DIFF }$($I_{\rm DIFF,MAX})$ varies linearly with $V_{\rm DG}$ in logarithmic coordinates and also $V_{\rm DG}$ at $I_{\rm DIFF,MAX}$ with $V_{\rm F}$ which is the characteristic voltage of $I_{\rm DIFF}$. The relations are studied and some related expressions are given.     

Potential energy curves and analytical potential energy functions of the metastable states of B2^＋＋

The multi-reference configuration interaction method and aug-cc-pvqz （AVQZ） have been used to calculate potential energy curves （PECs） of the singlet and triplet states of the riu and rig symmetry of B2＋＋. All of the four states （^l∏u, ^1∏g, ^3∏u and ^3∏g） are found to be metastable states, though the potential well of ^3∏u symmetry is very shallow. Based on the PECs, the analytical potential energy functions （APEFs） of these states have been fitted using the least square fitting method and two models of function. The spectroscopic parameters of each state are also calculated, and are compared with other investigations in the literature. The credibility and veracity of the two functions are evaluated. Some ideas to improve the fitting accuracy are presented. Also the vibrational levels for each state are predicted by solving the SchrSdinger equation of nuclear motion.     

Accurate calculation of the elastic scattering properties of ^7Li atoms at ultralow temperatures

The elastic scattering properties for collisions between two ^7Li atoms are investigated in the cold and ultracold regimes separately. Based on recent theoretical and experimental results, we present the improved hybrid potentials for the singlet X^1 ∑g^＋ and triplet a^3 ∑u^＋ ground states of the Li2, Our calculated values for the scattering lengths α and the effective ranges re are compared with previous ones, and found them to be in good agreement. The scattering lengths are 34.6α0 for the singlet state and -27.6α0 for the triplet state. Shape resonances occur in the collisions at low energies. We also calculate the total cross sections and the energy positions of shape resonances for both X^1 ∑g^＋ and a^3 ∑u^＋ states.     

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.     

Investigation of analytical harmonic frequency and potential energy function,vibrational levels for the X^2∑^＋ and A^2Л states of CN radical

This paper calculates the equilibrium structure and the potential energy functions of the ground state （X^2∑^＋） and the low lying excited electronic state （A^2Л） of CN radical are calculated by using CASSCF method. The potential energy curves are obtained by a least square fitting to the modified Murrell-Sorbie function. On the basis of physical theory of potential energy function, harmonic frequency （ωe） and other spectroscopic constants （ωeχe, βe and αe） are calculated by employing the Rydberg-Klei-Rees method. The theoretical calculation results are in excellent agreement with the experimental and other complicated theoretical calculation data. In addition, the eigenvalues of vibrational levels have been calculated by solving the radial one-dimensional SchrSdinger equation of nuclear motion using the algebraic method based on the analytical potential energy function.     

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 $J=0$.     

Mutual recombination in slow Si^＋ ＋ H^- collisions

This paper studies the process of mutual neutralization of Si^＋ and H^- ions in slow collisions within the multichannel Landau-Zener model. All important ionic-covalent couplings in this collision system are included in the collision dynamics. The cross sections for population of specific final states of product Si atom are calculated in the CM energy range 0.05 e∨/u-5 ke∨/u. Both singlet and triplet states are considered. At collision energies below -10 e∨/u, the most populated singlet state is Si（3p4p, ^1S0）, while for energies above -150e∨/u it is the Si（3p, 4p, ^1P1） state. In the case of triplet states, the mixed 3p4p（^3S1 ＋^3P0） states are the most populated in the entire collision energy range investigated. The total cross section exhibits a broad maximum around 200 300e∨/u and for ECM ≤ 10e∨/u it monotonically increases with decreasing the collision energy, reaching a value of 8 × 10^-13 cm^2 at ECM = 0.05 e∨/u. The ion-pair formation process in Si（3p^2 ^3PJ）＋H（1s） collisions has also been considered and its cross section in the considered energy range is very small （smaller than 10^-20 cm^2 in the energy region below 1 ke∨/u）.     

The research on suspended ZnO nanowire field-effect transistor

This paper reports that a novel type of suspended ZnO nanowire field-effect transistors (FETs) were successfully fabricated using a photolithography process, and their electrical properties were characterized by I--V measurements. Single-crystalline ZnO nanowires were synthesized by a hydrothermal method, they were used as a suspended ZnO nanowire channel of back-gate field-effect transistors (FET). The fabricated suspended nanowire FETs showed a p-channel depletion mode, exhibited high on--off current ratio of ～10⁵. When V_DS=2.5 V, the peak transconductances of the suspended FETs were 0.396 μS, the oxide capacitance was found to be 1.547 fF, the pinch-off voltage V_TH was about 0.6 V, the electron mobility was on average 50.17 cm²/Vs. The resistivity of the ZnO nanowire channel was estimated to be 0.96× 10²Ω cm at V_GS = 0 V. These characteristics revealed that the suspended nanowire FET fabricated by the photolithography process had excellent performance. Better contacts between the ZnO nanowire and metal electrodes could be improved through annealing and metal deposition using a focused ion beam.     

Geometric quantities of lower doubly excited bound states of helium

Expectation values of single electron and interelectronic geometric quantities such as $\langle r\rangle$, $\langle r_{12}\rangle$, $\langle r_<\rangle$, $\langle r_>\rangle$, $\langle \cos\theta_{12}\rangle$ and $\langle \theta_{12}\rangle$ are calculated for doubly excited $2{\rm p}n{\rm p}\,{}^1P^{\,\rm e}\,(3\leq n\leq5),\, 2{\rm p}n{\rm p}\,{}^3\!P^{\,\rm e}\,(2\leq n\leq5)$ and $2{\rm p}n{\rm d}\,{}^{1,3}D^{\,\rm o}\,(3\leq n\leq5)$ states of helium using Hylleraas-$B$-spline basis set. The energy levels converge to at least 10 significant digits in our calculations. The extrapolated values of geometric quantities except for $\langle \theta_{12}\rangle$ reach 10 significant digits as well; $\langle \theta_{12}\rangle$ reaches at least 7 significant digits using a multipole expansion approach. Our results provide a precise reference for future research.     

Calculation of Rydberg energy levels for the francium atom

Based on the weakest bound electron potential model theory, the Rydberg energy levels and quantum defects of the $np^{2}$P$^{\circ}_{1 / 2}$ ($n$ = 7--50) and $np^{2}$P$^{\circ}_{3 / 2}$ ($n$ =7--50) spectrum series for the francium atom are calculated. The calculated results are in excellent agreement with the 48 measured levels, and 40 energy levels for highly excited states are predicted.     

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.     

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.     

A 4H-SiC trench MOSFET structure with wrap N-type pillar for low oxide field and enhanced switching performance

An optimized silicon carbide (SiC) trench metal-oxide-semiconductor field-effect transistor (MOSFET) structure with side-wall p-type pillar (p-pillar) and wrap n-type pillar (n-pillar) in the n-drain was investigated by utilizing Silvaco TCAD simulations. The optimized structure mainly includes a p$+$ buried region, a light n-type current spreading layer (CSL), a p-type pillar region, and a wrapping n-type pillar region at the right and bottom of the p-pillar. The improved structure is named as SNPPT-MOS. The side-wall p-pillar region could better relieve the high electric field around the p$+$ shielding region and the gate oxide in the off-state mode. The wrapping n-pillar region and CSL can also effectively reduce the specific on-resistance ($R_{\rm on,sp}$). As a result, the SNPPT-MOS structure exhibits that the figure of merit (FoM) related to the breakdown voltage ($V_{\rm BR}$) and $R_{\rm on,sp}$ ($V_{\rm BR}^{2}R_{\rm on,sp}$) of the SNPPT-MOS is improved by 44.5%, in comparison to that of the conventional trench gate SJ MOSFET (full-SJ-MOS). In addition, the SNPPT-MOS structure achieves a much faster-witching speed than the full-SJ-MOS, and the result indicates an appreciable reduction in the switching energy loss.     

Nuclear dissociation after the O 1s $\rightarrow (^4\Sigma_\text{u}^-)$3sσ excitation in O$_2$ molecules

We investigate the dissociation dynamics of core-excited $\mathrm{O}_2$ molecules using a high-resolution energy-resolved electron-ion coincidence experimental setup. The excited cationic states with two valence holes and one Rydberg electron are created after spectator Auger decay induced by $\mathrm{O}$ 1s $\rightarrow (^4\Sigma_{\rm u}^-)3{\rm s}\sigma$ core excitation in $\mathrm{O}_2$. From the energy correlation between the kinetic energy of the Auger electron and the ion kinetic energy release, we distinguish several dissociation channels. Rather complex dissociation channels of the spectator Auger final states are disclosed, which can be explained by the increased number of the crossing point due to the existence of Rydberg electron. The quantum system will evolve into different dissociation limits at each crossing point between the potential energy curves.     

Isotopic effect of Cl2+ rovibronic spectra in the A-X system

This paper studies the isotopic effect of Cl2+ rovibronic spectra in the A2Πu(Ω=1/2) X 2Πg(Ω= 1/2) system.Based on the experimental results of the molecular constants of 35 Cl2+,it calculates the vibrational isotope shifts of the(2,7) and(3,7) band between the isotopic species 35 Cl+2,35 Cl 37 Cl+and 37 Cl2+,and estimates the rotational constants of both A 2 Π u and X 2 Π g states for the minor isotopic species 35 Cl 37 Cl+and 37 Cl2+.The experimental results of the spectrum of 35 Cl 37 Cl+(3,7) band proves the above mentioned theoretical calculation.The molecular constants and thus resultant rovibronic spectrum for 37 Cl2+ were predicted,which will be helpful for further experimental investigation.     

Effect of F doping on capacitance－voltage characteristics of SiCOH low-k films metal－insulator－semiconductor structure

This paper investigates the capacitance--voltage ($C$--$V$) characteristics of F doping SiCOH low dielectric constant films metal--insulator--semiconductor structure. The F doping SiCOH films are deposited by decamethylcyclopentasiloxane (DMCPS) and trifluromethane (CHF7755, 6855http://cpb.iphy.ac.cn/CN/10.1088/1674-1056/19/5/057701https://cpb.iphy.ac.cn/CN/article/downloadArticleFile.do?attachType=PDF&id=111779F-SiCOH, low-k dielectrics, capacitance--voltage characteristicProject supported by the National Natural Science Foundation of China (Grant No.~10575074).2/4/2009 12:00:00 AMThis paper investigates the capacitance--voltage ($C$--$V$) characteristics of F doping SiCOH low dielectric constant films metal--insulator--semiconductor structure. The F doping SiCOH films are deposited by decamethylcyclopentasiloxane (DMCPS) and trifluromethane (CHF$_{3})$ electron cyclotron resonance plasmas. With the CHF$_{3}$/DMCPS flow rate ratio from 0 to 0.52, the positive excursion of $C$--$V$ curves and the increase of flat-band voltage $V_{\rm FB}$ from $-6.1$~V to 32.2~V are obtained. The excursion of $C$--$V$ curves and the shift of $V_{\rm FB}$ are related to the change of defects density and type at the Si/SiCOH interface due to the decrease of Si and O concentrations, and the increase of F concentration. At the CHF$_{3}$/DMCPS flow rate ratio is 0.12, the compensation of F-bonding dangling bond to Si dangling bond leads to a small $V_{\rm FB}$ of 2.0~V.半导体结构;电压特性;电容电压;绝缘体;薄膜;金属;电子回旋共振等离子体;兴奋剂This paper investigates the capacitance-voltage （C-V） characteristics of F doping SiCOH low dielectric constant films metal-insulator-semiconductor structure. The F doping SiCOH films are deposited by decamethylcyclopentasilox-ane [DMCPS） and trifluromethane （CHF3） electron cyclotron resonance plasmas. With the CHF3/DMCPS flow rate ratio from 0 to 0.52, the positive excursion of C-V curves and the increase of fiat-band voltage VFB from -6.1 V to 32.2V are obtained. The excursion of C-V curves and the shift of VFB are related to the change of defects density and type at the Si/SiCOH interface due to the decrease of Si and O concentrations, and the increase of F concentration. At the CHF3/DMCPS flow rate ratio is 0.12, the compensation of F-bonding dangling bond to Si dangling bond leads to a small VFB of 2.0V.     

Studying a kind of portable ultra-bright microfocus x-raysource

This paper studies the properties of a kind of portable ultra-bright microfocus x-ray source with the Monte-Carlo method in detail. The new x-ray source consists of an electron-emission system, an electrostatic focusing system and a metal target. A crystal Lanthanum Hexaboride cathode, a Wehnelt grid and an extracted electrode compose the triode electrode electron-gun system. Two equal radius cylinder electrodes form the focusing system. The key factors determining the focus properties of the electron beam such as the ratio D_w/H, grid bias V_g, and the properties of the extracted electrode are numerically studied. The calculated results reveal that when D_w/H, V_g, the length of the extracted electrode, and the distance between the grid and the extracted electrode equals 5, --0.6~kV, 10~mm, and 8~mm respectively, the electron beam focal spot can be concentrated down to 9~μm in radius and a reasonable focal length about 72.5~mm can be achieved, at the same time, the cathode emission currents can be as high as 30~mA.     

The entropic squeezing of superposition of two arbitrary coherent states

In this paper the superpositions of two arbitrary coherent states ｜ψ〉 = α ｜β｜ ＋ be^iψ ｜mβe^iδ〉 are constructed by using the superposition principle of quantum mechanics. The entropic squeezing effects of the quantum states are studied. The numerical results indicate that the amplitudes, the ratio between the amplitudes of two coherent states, the phase difference between the two components and the relative phase of the two coefficients play important roles in the squeezing effects of the position entropy and momentum entropy.