LiV2O4: electronic,magnetic structure and heavy-fermion behaviour from first principles

First principles studies based on density functional theory (DFT) calculations within the generalized gradient approximations (GGA) and GGA + U approach using the full-potential, augmented plane wave + local orbitals (APW + lo) method, as implemented in the WIEN2k code, have been used to investigate the structural, electronic and magnetic properties of spinel-structure LiV₂O₄, in particular regarding the heavy fermion (HF) behaviour. The calculations were performed for ferromagnetic, anti-ferromagnetic, and ferrimagnetic configurations using two kinds of magnetic structures (tetragonal and rhombohedral). The GGA results showed that the Fermi energy lies in the V 3d (t_2g) bands with 1.5 electrons per V atom occupying this band, and the V 3d bands are separated by a ～1.9 eV energy gap from the O 2p bands and further split into t_2g and e_g bands with a ～1.0 eV energy gap, which are in good agreement with the photoelectron spectra. The GGA + U method indicates that the ground state of LiV₂O₄ is the tetragonal anti-ferromagnetic configuration with metallic character, and ferromagnetic order character at slightly higher energy, which is consistent with experimental result. The geometric frustration and hybridization between 3d (V) and 2p (O) could induce spin fluctuation and help to explain the instability of specific heat, susceptibility and HF behaviour.     

Smoothing Properties and Approximation of Time Derivatives for Parabolic Equations: Variable Time Steps

We study smoothing properties and approximation of time derivatives for time discretization schemes with variable time steps for a homogeneous parabolic problem formulated as an abstract initial value problem in a Banach space. The time stepping methods are based on using rational approximations to the exponential function which are A()-stable for suitable (0,/2] with unit bounded maximum norm. First- and second-order approximations of time derivatives based on using difference quotients are considered. Smoothing properties are derived and error estimates are established under the so-called increasing quasi-quasiuniform assumption on the time steps.     

Skorokhod decomposition of reflected diffusions on bounded Lipschitz domains with singular non-reflection part

Let be a compact set with interior G. Let L ¹ (G,dx), >0 dx-a.e. on G, and m:=dx. Let A=(a _ij ) be symmetric, and globally uniformly strictly elliptic on G. Let be such that ; f, , is closable in L ² (G,m) with closure ( ^r ,D( ^r )). The latter is fulfilled if satisfies the Hamza type condition, or _i L ¹ _loc (G,dx), 1id. Conservative, non-symmetric diffusion processes X _t related to the extension of a generalized Dirichlet form where satisfies are constructed and analyzed. If G is a bounded Lipschitz domain, H ^1,1 (G), and a _ij D( ^r ), a Skorokhod decomposition for X _t is given. This happens through a local time that is uniquely associated to the smooth measure 1_{{ Tr ()>0}} d, where Tr denotes the trace and the surface measure on G.This research has been financially supported by TMR grant HPMF-CT-2000-00942 of the European Union. Mathematics Subject Classification (2000): 60J60, 60J55, 31C15, 31C25, 35J25     

The precision of DCE-MRI using the tissue homogeneity model with continuous formulation of the perfusion parameters

The present trend in dynamic contrast-enhanced MRI is to increase the number of estimated perfusion parameters using complex pharmacokinetic models. However, less attention is given to the precision analysis of the parameter estimates. In this paper, the distributed capillary adiabatic tissue homogeneity pharmacokinetic model is extended by the bolus arrival time formulated as a free continuous parameter. With the continuous formulation of all perfusion parameters, it is possible to use standard gradient-based optimization algorithms in the approximation of the tissue concentration time sequences. This new six-parameter model is investigated by comparing Monte-Carlo simulations with theoretically derived covariance matrices. The covariance-matrix approach is extended from the usual analysis of the primary perfusion parameters of the pharmacokinetic model to the analysis of the perfusion parameters derived from the primary ones. The results indicate that the precision of the estimated perfusion parameters can be described by the covariance matrix for signal-to-noise ratio higher than ~ 20 dB. The application of the new analysis model on a real DCE-MRI data set is also presented.     

On the second law of thermodynamics: The significance of coarse-graining and the role of decoherence

We take up the question why the initial entropy in the universe was small, in the context of evolution of the entropy of a classical system. We note that coarse-graining is an important aspect of entropy evaluation which can reverse the direction of the increase in entropy, i.e., the direction of thermodynamic arrow of time. Then we investigate the role of decoherence in the selection of coarse-graining and explain how to compute entropy for a decohered classical system. Finally, we argue that the requirement of low initial entropy imposes constraints on the decoherence process.     

Density functional theory study on a fluorescent chemosensor device of aza‐crown ether

Three derivatives of alkyl anthracene covalently bonded to aza‐18‐crown‐6 at the nitrogen position, anthracene(CH₂)_n, (n = 1–3) which act as an on–off fluorogenic photoswitch have been theoretically studied using a computational strategy based on density functional theory at B3LYP/6‐31 + G(d,p) method. The fully optimized geometries have been performed with real frequencies which indicate the minima states. The binding energies, enthalpies and Gibbs free energies have been calculated for aza‐18‐crown‐6 ( L ) and their metal complexes. The natural bond orbital analysis is used to explore the interaction of host–guest molecules. The absorption spectra differences between L and their metal ligands, the excitation energies and absorption wavelength for their excited states have been studied by time‐dependent density functional theory with the basis set 6‐31 + G(d,p). These fluorescent sensors and switchers based on photoinduced electron transfer mechanism have been investigated. The PET process from aza‐crown ether to fluorophore can be suppressed or completely blocked by the entry of alkali metal cations into the aza‐crown ether‐based receptor. Such a suppression of the PET process means that fluorescence intensity is enhanced. The binding selectivity studies of the aza‐crown ether part of L indicate that the presence of the alkali metal cations Li⁺, Na⁺ and K⁺ play an important role in determining the internal charge transfer and the fluorescence properties of the complexes. In addition, the solvent effect has been investigated. Copyright © 2014 John Wiley & Sons, Ltd.     

行波前置短磁聚焦飞秒条纹管设计

设计了一款长度为265 mm的飞秒条纹管。采用短磁聚焦透镜和行波偏转板,并将行波偏转板置于磁透镜之前以提高偏转灵敏度。采用蒙特卡罗方法对阴极表面理想点和阴极狭缝发射的光电子初始参量进行了模拟抽样,用CST软件的Particle Tracking模块模拟跟踪了光电子的运行轨迹,统计分析了光电子在最佳像面上的位置分布和渡越时间,给出了光电子在最佳像面上的点扩展函数和调制传递函数。计算结果显示,所设计的条纹管阴极有效尺寸达到6 mm,放大率为2.4~2.5,动态空间分辨力大于55 lp/mm。经保守估算,条纹管的时间分辨力有望达到245 fs。     

混沌时序相空间重构的分析和应用研究

在国内外学者工作的基出上,应用Legendere坐标法重构动力系统的相空间,研究了时序时隔τ的取值范围,讨论了时序间隔τ对相空间重构工作的影响,并用所提方法重构了系统的吸引子.算例表明所提方法是有效的.     

A (2+ϵ)-approximation for precedence constrained single machine scheduling with release dates and total weighted completion time objective

We give a $(2+?)$-approximation algorithm for minimizing total weighted completion time on a single machine under release time and precedence constraints. This settles a recent conjecture on the approximability of this scheduling problem (Skutella, 2016).     

Oscillation of second order nonlinear dynamic equations with a nonlinear neutral term on time scales

In this article, we consider the oscillation of second order nonlinear dynamic equations with a nonlinear neutral term on time scales. Some new sufficient conditions which insure that any solution of the equation oscillates are established by means of an inequality technique and Riccati transformation. This paper improves and generalizes some known results. Several illustrative examples are given throughout.