An AlGaN/GaN HEMT with reduced surface electric field and improved breakdown voltage

A reduced surface electric field in AlGaN/GaN high electron mobility transistor (HEMT) is investigated by employing a localized Mg-doped layer under the two-dimensional electron gas (2-DEG) channel as an electric field shaping layer. The electric field strength around the gate edge is effectively relieved and the surface electric field is distributed evenly as compared with those of HEMTs with conventional source-connected field plate and double field plate structures with the same device physical dimensions. Compared with the HEMTs with conventional source-connected field plate and double field plate, the HEMT with Mg-doped layer also shows that the breakdown location shifts from the surface of the gate edge to the bulk Mg-doped layer edge. By optimizing both the length of Mg-doped layer, L_m, and the doping concentration, a 5.5 times and 3 times the reduction in the peak electric field near the drain side gate edge is observed as compared with those of the HEMTs with source-connected field plate structure and double field plate structure, respectively. In a device with V_GS=-5 V, L_m=1.5 μm, a peak Mg doping concentration of 8× 10¹⁷ cm^-3 and a drift region length of 10 μm, the breakdown voltage is observed to increase from 560 V in a conventional device without field plate structure to over 900 V without any area overhead penalty.     

Investigations of spectroscopic parameters and molecular constants for X1Σg+, w3Δu, and W1Δu electronic states of P2 molecule

The potential energy curves (PECs) of three low-lying electronic states (X¹Σ_g⁺, w³Δ_u, and W¹Δ_u)of P₂ molecule are investigated using the full valence complete active space self-consistent field (CASSCF) method followed by the highly accurate valence internally contracted multireference configuration interaction (MRCI) approach in conjunction with the correlation-consistent basis set in the valence range. The PECs of the electronic states involved are modified by the Davidson correction and extrapolated to the complete basis set (CBS) limit. With these PECs, the spectroscopic parameters of the three electronic states are determined and compared in detail with the experimental data. The comparison shows that excellent agreement exists between the present results and the available experimental data. The complete vibrational states are computed for the w³Δ_u, and W¹Δ_u electronic states when the rotational quantum number J equals zero and the vibrational level G(v), the inertial rotation constant B_v, and the centrifugal distortion constant D_v of the first 30 vibrational states are reported, which accord well with the experimental data. The present results show that the two-point extrapolation scheme can obviously improve the quality of spectroscopic parameters and molecular constants.     

Electronic structures and magnetoelectric properties of tetragonal BaFeO3: an ab initio density functional theory study

First-principles calculations have been performed to investigate the ground state electronic properties of BaFeO₃ (BFO). Local spin density approximation (LSDA) plus U (LSDA+U) treatment modified the metallic behaviour to insulated one with a band gap of 4.12eV. The spontaneous polarization was found to be 89.3\muC/cm² with Berry phase scheme in terms of the modern theory of polarization. Fe-3d e_g were split into two singlet states (d_z² and d _x²-y²}), and Fe-3d t_2g were split into one doublet states(d_xz and d_yz) and one singlet states(d_xy) after Fe and O displaced along the c axis. Meanwhile the occupation numbers of d_z², d_yz, d_xz and O_T p_z (on the top of Fe) were increased at the expense of those in xy plane. Our results showed that it was the sensitivity of hybridization to ferroelectric distortions, not just the total change of hybridization, that produced the possibility of ferroelectricity. Moreover, the increasing occupation numbers of O_T p_z and Fe d_z² favoured the 180^o coupling between Fe-3d e_g and Fe-3d t_2g, leading to ferromagnetic ordering, which has been confirmed by the increase of magnetic moment by 0.13μ_B per formula unit in the polarized direction. Hence, the magnetization can be altered by the reversal of external electric field.     

Numerical study on characteristics of nitrogen discharge at high pressure with induced plasma

Based on the fluid theory of plasma, a model is built to study the characteristics of nitrogen discharge at high pressure with induced argon plasma. In the model, the spices such as electron, N₂⁺, N₄⁺, Ar⁺, and two metastable states (N₂ (A³∑_u⁺), N₂ (a¹∑_u^-)) are taken into account. The model includes particle's continuity equations, electron's energy balance equation, and Poisson equation. The model is solved with a finite difference method. The numerical results are obtained and used to investigate the effect of time taken to add nitrogen gas and initially-induced argon plasma pressure. It is found that lower speeds of adding the nitrogen gas and varying the gas pressure can induce higher plasma density, and inversely lower electron temperature. At high-pressure discharge, the electron density increases when the proportion of nitrogen component is below 40%, while the electron density will keep constant as the nitrogen component further increases. It is also shown that with the increase of initially-induced argon plasma pressure, the density of charged particles increases, and the electron temperature as well as the electric field decrease.     

Feasibility study for the measurement of Bc meson mass and lifetime with the general purpose detector at the LHC

In this paper a feasibility study of the B_c meson to measure its mass and lifetime is described with the general purpose detector at the LHC. The study solely concentrated on the J/ψπ⁺, J/ψ→μ⁺μ^－ decay channel of the B_c and it was concluded that about 120 events can be selected in the first fb^－1 of data. With this data sample, the mass resolution was estimated to be 2.0(stat.)MeV/c² while the cτ resolution was found to be 13.1(stat.)μm, i.e. the lifetime resolution to be 0.044(stat.)ps.     

IRREVERSIBILITY LINE AND THERMAL DEPINNING IN YBa2Cu3O7-δ

By measuring magnetic torque moment in a field-sweeping process, the temperature and field dependence of the critical current density j (with a criterion of electric field) and the normalized relaxation rate Q = d lnj/d ln E of a YBa₂Cu₃O_7-δ thin film were obtained. With a minimum current density (j_min = 10A·cm^-2) the irreversibility lines at different sweeping rates were determined. It was found that these irreversibility lines cannot be fitted to either the melting line or the vortex-glass transition. All the data can be interpreted by the thermally-assisted-flux-flow model. Further investigation shows that, at irreversible tem-perature and field, U_c is much smaller than k_BT, which indicates that the thermal depinning is the real origin of the irreversibility line.     

INFLUENCE OF HIGH PRESSURE ON EMISSION SPECTRA AND CRYSTAL FIELD STRENGTH FOR Eu3+ IN GdOBr

The emission spectra of the Eu³⁺ion in GdOBr∶Eu³⁺ were measured in the range of pressure from 0 GPa to 12.4 GPa. The energy level schemes establis hed from the spectra show that the splittings of the ⁷F₁,⁷F₃ and ⁵D₁ multiplets decrease obviously with increasing pressure. The crystal-field parameters B^k_q and the crystal-field strength parameter S versusB^k_q were determined at different pressures. With pressurization S reduces and theJ-mixings of the state functions for the Eu³⁺ ion decrease, which is in agreement with the decrease of the multiplet splittings. This shows that for Eu³⁺ in REOX∶Eu³⁺ the diminution of the crystal-field strength with pressure, the authenticity of which is under suspicion for several years, is certain.     

boldmath B3Σu-–X3Σg- transition in selenium dimer: ab initio multireference configuration interaction calculations

Theoretical investigation of low-lying electronic states and B³Σ_u^-–X³Σ_g^- transition properties of selenium dimer using size-extensivity singly and doubly excitation multireference configuration interaction theory with nonrelativistic all-electron basis set and relativistic effective core potential plus its split valence basis set is presented in this paper. The spectroscopic constants of ten low-lying Λ-S bound states have been obtained and compared with experiments. Spin-orbit calculations for coupling between B³Σ_u^- sates and repulsive ¹Π_u, ⁵Π_u states have been made to interpret the predissociation mechanisms of the B³Σ_u^- state. The lifetimes of B³Σ_u^- (v=0～6) have been calculated with scalar relativistic effects included or excluded, respectively, and reasonably agree with experimental values.     

A switch in the electron transfer from heme a to binuclear centre of cytochrome c oxidase

New experimental evidence that a switch controls the reduction of the heme a₃－Cu_B binuclear centre has been observed in the N₂-dried thin film of purified cytochrome oxidase. When immersing the enzyme film into the acid phosphate buffer with extremely low concentration of dithionite, a spectrum was given to show a reduction of heme a with no electrons resting on Cu_A. By increasing dithionite, electrons could be accumulated gradually on Cu_A, but the binuclear centre still remains in the oxidized state. When the accumulation of electrons on Cu_A and/or heme a exceeded a threshold, a turnover of reduction of the binuclear centre and oxidation of heme a occurred abruptly. This switch-like action is pH-dependent.     

POSITRON LIFETIME STUDIES OF Y1-xCaxBa2Cu3O7-δ AND Y1-xCaxBa2Cu3-xFexO7-δ

In this paper it is reported that the measurement of the bulk positron lifetime as a function of substitution content x in the temperature range from 70 to 220K was performed in two high-T_c superconducting systems, Y_1-xCa_xBa₂Cu_3-xFe_xO_7-δ and Y_1-xCa_xBa₂Cu₃O_7-δ. It was found that τ_B of both systems decreases significantly with x and the temperature dependence of τ_B is very weak in normal state. In lower temperature region (Tc), a dramatic x-dependent temperature variation of τ_B was observed in the Ca-substituted system: from a decrease of τ_B with decreasing T to an increase of τ_B. With increasing x, the temperature dependence of τ_B remains weak in the Ca- and Fe- substituted systems. Compared with the experimental data of positron lifetime in other substituted systems and the calculation of the positron density distribution, the authors suggest that positron bulk lifetime spectra behaviour can be interpreted by the physical model based on the transfer of electron density between the CuO₂ planes and Cu-O chains. Therefore, the study of positron lifetime spectra provides a useful means to detect the local charge density and to study the correlation between the electronic structure and the high-T_c superconductivity.     

一种用于碳纳米管模拟的分子结构力学方法

提出一种基于分子力学的分子结构力学方法,该方法用分子力学中的力场势能函数表述系统的势能,从能量原理出发,在小变形假设的基础上建立系统方程．基于此方法,模拟了单壁碳纳米管的拉伸特性,得到碳纳米管弹性模量的尺度依赖性关系．在碳纳米管的弯曲分析中,将计算结果和材料力学中的理论结果进行了比较,发现随着碳纳米管半径的增大,计算结果与理论值趋于一致．     

p53-MDM2相互作用的分子力学和动力学研究

p53-MDM2相互作用的抑制已经成为治疗癌症的新方法. 本文将分子动力学模拟和MM-PBSA(molecular mechanics/passion-Boltzman surface area)方法结合起来研究MDM2-p53相互作用机制. 结果证明范德华相互作用驱动了MDM2与p53的结合. 基于残基-残基相互作用的计算不仅证明p53的三个残基Phe19′, Trp23′和Leu26′与MDM2有较强的相互作用,而且还发现另外两个残基Leu22′和Pro27′也与MDM2有较强的相互作用,这为抗癌药物的设计提供了新靶标. 同时也证明CH-CH,CH-π和π-π相互作用驱动了p53在MDM2疏水性裂缝中的结合.     

Computer Simulation of Irreversible Expansions via Molecular Dynamics, Smooth Particle Applied Mechanics, Eulerian, and Lagrangian Continuum Mechanics

We simulate the far-from-equilibrium irreversible expansion of a compressed ideal gas in two space dimensions. For this problem the particle trajectories from conventional smooth particle applied mechanics are isomorphic to those from a corresponding molecular dynamics simulation. The smooth-particle weight function used to describe the expanding gas is identical to the pair potential governing the molecular dynamics simulation. These many-body particle simulations are compared with those using a modified smooth-particle algorithm invented by Monaghan, as well as with those based on conventional grid-based Eulerian and Lagrangian methods.     

Classical Mechanics and Quantum Mechanics

The Newton equation of motion is derived from quantum mechanics.     

Wave Mechanics or Wave Statistical Mechanics

By comparison between equations of motion of geometrical optics and that of classical statistical mechanics, this paper finds that there should be an analogy between geometrical optics and classical statistical mechanics instead of geometrical mechanics and classical mechanics. Furthermore, by comparison between the classical limit of quantum mechanics and classical statistical mechanics, it finds that classical limit of quantum mechanics is classical statistical mechanics not classical mechanics, hence it demonstrates that quantum mechanics is a natural generalization of classical statistical mechanics instead of classical mechanics. Thence quantum mechanics in its true appearance is a wave statistical mechanics instead of a wave mechanics.     

Wave Mechanics or Wave Statistical Mechanics

By comparison between equations of motion of geometrical optics and that of classical statistical mechanics, this paper finds that there should be an analogy between geometrical optics and classical statistical mechanics instead of geometrical mechanics and classical mechanics. Furthermore, by comparison between the classical limit of quantum mechanics and classical statistical mechanics, it finds that classical limit of quantum mechanics is classical statistical mechanics not classical mechanics, hence it demonstrates that quantum mechanics is a natural generalization of classical statistical mechanics instead of classical mechanics. Thence quantum mechanics in its true appearance is a wave statistical mechanics instead of a wave mechanics.     

从经典力学到现代力学

力学是研究物质机械运动规律的科学．自然界物质有多种层次，从宇观的宇宙体系、宏观的天体和通常物体，到微观的分子、原子、基本粒子；通常力学以研究宏观对象为主．但由于学科的相互渗透，力学有时也涉及宇观乃至微观对象的有关运动规律．机械运动是物质运动的最基本的形式，包括移动、转动、流动、变形、振动、波动、扩散等．     

Towards a Fundamental Understanding of the Mechanics of Crystal Agglomeration: A Microscopic and Molecular Approach

A novel experimental apparatus has been developed which enables the measurement of adhesion forces between two crystals suspended in a supersaturated solution and allowed to agglomerate over a fixed time period. The geometry of the crystal surfaces at the contact points and the dynamic development of the bond are captured on video and characterised using an image analysis technique. The experimental apparatus has been designed to allow control of supersaturation, orientation of crystal faces, distance between crystals, relative movement of crystals and contact time. The experimental results show that the agglomerate bond strength, expressed as the agglomerate adhesion force per unit contact area, increases with increasing supersaturation and is higher for faster growing faces than for slower growing faces. In addition, a qualitative comparison has been made between the measured force and a theoretical estimation of the interaction force between crystal faces, determined through molecular modelling. It is shown that the speed of approach of two opposing crystal faces is a key parameter in the nature of the subsequent bond, as is their atomic structure.     

Fluorescence, Induced Circular Dichroism and Molecular Mechanics of 1-Methyl Naphthalenecarboxylate Complexes with 2-Hydroxypropyl Cyclodextrins

Steady-state, time-resolved fluorescence, Circular Dichroism and Molecular Mechanics techniques were used to study the complexation of 1-methyl naphthalenecarboxylate (1MN) with the 2-hydroxylpropyl-α-, -β- and -γcyclodextrins (HPCDs). The emission spectrum of 1MN shows two bands whose intensity ratios (R) are sensitive to complexation. The stoichiometry, binding constants and thermodynamics parameters upon complexation were obtained from the variation of fluorescence intensity, R, and lifetime averages, , with [HPCD] and temperature. They were then compared with the ones obtained for the complexation of 1MN with the non-substituted α-, β- and γCDs. Like the 1MN:CD complexes, the 1MN:HPCD ones showed 1:1 stoichiometries, but they resulted relatively more stable. Molecular Mechanics calculations in the presence of water allowed us to understand the structure of the complexes and the possible driving forces responsible for the complexation. Geometry agrees with the experimental stoichiometry and the signs of enthalpy and entropy changes. R for the complexes, quenching, fluorescence depolarization measurements and induced circular dichroism spectra also supported the proposed structures.