Magnetic structure and orbital ordering in tetragonal and monoclinic KCrF3 from first-principles calculations

KCrF3 has been systematically investigated by using the full-potential linearized augmented plane wave plus local orbital method within the generalized gradient approximation and the local spin density approximation plus the on-site Coulomb repulsion approach. The total energies for ferromagnetic and three different antiferromagnetic configurations are calculated in the high-temperature tetragonal and low-temperature monoclinic phases, respectively.

Structural stability and magnetic coupling in CaCu3Co4O12 from first principles

The structural, electronic and magnetic properties of CaCu3Co4O12 were studied by use of the full-potential linearized augmented plane wave method. The calculated results indicate that CaCu3Co4O12 is stable both thermodynamically and mechanically. Both GGA (generalized gradient approximation) and GGA + U methods predict that CaCu3Co4O12 is metallic. The ferromagnetic configuration is only slightly more stable in energy compared with the non-magnetic configuration (3.7 meV), suggesting that they are competitive for being the ground state. Co is in the low spin state (S = 1/2).

Phase Behavior and dewetting for polymer blend films studied by in situ AFM and XPS: From thin to ultrathin films

In this work, the film thickness (l(0)) effect on the phase and dewetting behaviors of the blend film of poly(methyl methacrylate)/poly (styrene-ran-acrylonitrile) (PMMA/SAN) has been studied by in situ atomic force microscopy (AFM) and X-ray photoelectron spectroscopy (XPS). The thinner film shows the more compatibility of the blend, and the phase separation of the film occurs at l(0) > 5R(g) (radius of gyration). An initially time-independent q*, the characteristic wavenumber of the phase image, which is in good agreement of Cahn's linearized theory for the early stage of spinodal decomposition, has been obtained in real space and discussed in detail. For 5R(g) > l(0) > 3R(g), a "pseudo-dewetting/(phase separation + wetting)" behavior occurs, where the pseudo-wetting is driven by the concentration fluctuation mechanism. For 10 < 3R(g), a "real dewetting/(phase separation + wetting)" behavior occurs.

First-principles study on the conducting mechanism of the heavy-fermion system CaCu3Ru4O12

We investigated the electronic structure of the d-electron heavy-fermion system CaCu3Ru4O12 by use of the full-potential linearized augmented plane wave method. Our results indicate that the compound is a paramagnetic metal, in agreement with the experimental observation. The conductivity of the compound is governed by two main factors. One is the Ru-O dp pi coupling around the Fermi energy level, which makes Ru-O-Ru networks conductive. The other is the hybridization between the itinerant Ru 4d electrons and the localized Cu 3d (dz(2) and part of dx(2)-y(2) and dxy) electrons through O 2p orbitals in the energy region from -2.0 to -1.0 eV. The Ru-O-Cu interaction makes the localized Cu electrons start to be itinerant through the coupling with Ru 4d electrons. This results in Ru-O-Cu networks being conductive. Therefore, in the title compound, both Ru-O-Ru and Ru-O-Cu networks contribute to the conducting behavior.

Ferrimagnetic and half-metallic CaCu3Fe4O12: Prediction from first principles investigation

The structural stability and physical properties of CaCu3Fe4O12 were studied by the use of the full-potential linearized augmented plane wave method. The authors' calculated result indicates that the title compound is stable both thermodynamically and mechanically. It is ferrimagnetic and half-metallic. The calculated magnetic structure reveals that the coupling of Cu-Fe is antiferromagnetic, while those of Cu-Cu and Fe-Fe are ferromagnetic.

Magnetic and electronic properties of CaCu3Cr4O12 and CaCu3Cr2Sb2O12 by first-principles density functional calculation

The electronic and magnetic properties of CaCu3Cr4O12 and CaCu3Cr2Sb2O12 are investigated by the use of the full-potential linearized augumented plane wave (FPLAPW) method. The calculated results indicate that CaCu3- Cr4O12 is a ferrimagnetic and half-metallic compound, in good agreement with previous theoretical studies. CaCu3- Cr2Sb2O12 is a ferrimagnetic semiconductor with a small gap of 0.136 eV. In both compounds, because Cr4+ 3d (d(2)) and Cr3+ 3d (d(3)) orbitals are less than half filled, the coupling between Cr-Cu is antiferromagnetic, whereas that between Cu-Cu and Cr-Cr is ferromagnetic. The total net spin moment is 5.0 and 3.0 mu(B) for CaCu3Cr4O12 and CaCu3Cr2Sb2O12, respectively. In CaCu3Cr4O12, the 3d electrons of Cr4+ are delocalized, which strengthens the Cr-Cr ferromagnetic coupling. For CaCu3Cr2Sb2O12, the doping of nonmagnetic ion Sb5+ reduces the Cr-Cr ferromagnetic coupling, and the half-filled Cr3+ t(2g) (t(2g)(3)) makes the chromium 3d electrons localized. In addition, the ordering arrangement of the octahedral chromium and antimony ions also prevents the delocalization of electrons. Hence, CaCu3Cr2Sb2O12 shows insulating behavior, in agreement with the experimental observation.

Combustion. synthesis and luminescence properties of nanocrystalline monoclinic SrAl2O4 : Eu2+

Nanocrystals of SrAl2O4:Eu2+ have been prepared by combustion synthesis. The results of XRD indicated that the resulting SrAl2O4:Eu2+ nanocrystals have a reduced and distorted monoclinic lattice compared with bulk materials. Both the excitation and emission spectra of SrAl2O4:Eu2+ nanocrystals shifts to higher energies in contrast to the bulk materials. The band structure calculation is performed using first-principles full potential-linearized augmented plane wave method within density functional theory. The calculated results are in reasonable agreement with our experimental results.

A first-principles study of the different magnetoresistance mechanisms in CaCu3Mn4O12 and LaCu3Mn4O12

The electronic structure of CaCu3Mn4O12 and LaCu3Mn4O12 was investigated using a full-potential linearized augmented plane wave method within the Generalized Gradient Approximation (GGA). The ferrimagnetic and ferromagnetic states in these two compounds were investigated and the calculated spin magnetic moments were found to be close to the available experimental values. Calculations of spin polarization for these two oxides show that the ferrimagnetic configurations are the energetically favored ground state, which is consistent with experimental observation. The calculations predict that CaCu3Mn4O12 is a semiconductor and that LaCu3Mn4O12 is a half-metallic material. Furthermore, the relevance of these different electronic structures to the magnetoresistance is discussed.

氧化物的非化学计量性和催化作用

非化学计量化合物是针对组分成定比的化学计量化合物而言的。晶体化合物发生化学计量偏离是由于晶体内存在着原子或电子缺陷的关系。这对化合物的电、磁、光等性质发生影响是不言而喻的。不过更重要的还是因此在固体表面和相、粒界面上产生与体相不同的化学组成。近年来,正在研究和开发的一系列高技术材料,诸如压敏电阻(Varistor),正温度系数热敏电阻(PTCR Thermistor)、超导材料、光敏传感器件等,就是利用相界面和晶面上由这一效

A new method for the estimation of oceanic mixed-layer depth using shipboard X-band radar images

Shipboard X-band radar images acquired on 24 June 2009 are used to study nonlinear internal wave characteristics in the northeastern South China Sea. The studied images show three nonlinear internal waves in a packet. A method based on the Radon Transform technique is introduced to calculate internal wave parameters such as the direction of propagation and internal wave velocity from backscatter images. Assuming that the ocean is a two-layer finite depth system, we can derive the mixed-layer depth by applying the internal wave velocity to the mixed-layer depth formula. Results show reasonably good agreement with in-situ thermistor chain and conductivity-temperature-depth data sets.

Characteristics of nonlinear internal waves observed in the northern South China Sea

The South China Sea (SCS) is one of the most active areas of internal waves. We undertook a program of physical oceanography in the northern South China Sea from June to July of 2009, and conducted a 1-day observation from 15:40 of June 24 to 16:40 of June 25 using a chain of instruments, including temperature sensors, pressure sensors and temperature-pressure meters at a site (117.5A degrees E, 21A degrees N) northeast of the Dongsha Islands. We measured fluctuating tidal and subtidal properties with the thermistor-chain and a ship-mounted Acoustic Doppler Current Profiler, and observed a large-amplitude nonlinear internal wave passing the site followed by a number of small ones. To further investigate this phenomenon, we collected the tidal constituents from the TPXO7.1 dataset to evaluate the tidal characteristics at and around the recording site, from which we knew that the amplitude of the nonlinear internal wave was about 120 m and the period about 20 min. The horizontal and vertical velocities induced by the soliton were approximately 2 m/s and 0.5 m/s, respectively. This soliton occurred 2-3 days after a spring tide.

A study of internal solitary waves observed on the continental shelf in the northwestern South China Sea

Based on in-situ time series data from the acoustic Doppler current profiler (ADCP) and thermistor chain in Wenchang area, a sequence of internal solitary wave (ISW) packets was observed in September 2005, propagating northwest on the continental shelf of the northwestern South China Sea (SCS). Corresponding to different stratification of the water column and tidal condition, both elevation and depression ISWs were observed at the same mooring location with amplitude of 35 m and 25 m respectively in different days. Regular arrival of the remarkable ISW packets at approximately the diurnal tidal period and the dominance of diurnal internal waves in the study area, strongly suggest that the main energy source of the waves is the diurnal tide. Notice that the wave packets were all riding on the troughs and shoulders of the internal tides, they were probably generated locally from the shelf break by the evolution of the internal tides due to nonlinear and dispersive effects.

模型直升机航向自适应保性能控制

提出了一种新的模型直升机航向控制算法。针对具有模型不确定性的直升机航向线性模型,提出了一种具有自适应机制的最优保性能控制器。该控制策略通过引入自适应机制降低固定增益控制器所固有的保守性,并且控制器的反馈增益应用线性矩阵不等式(LMIs)方法解得。理论分析和数字仿真表明所设计的控制器具有良好的鲁棒稳定性能。

智能机器人基于作业子空间划分的自学习自适应控制方法

现有的机器人自适应控制基本上都是在建立机器人线性化的动力学模型的基础上,采用某种显式或隐式参数辨识的方法,在线地修正控制作用.本文针对机器人运动和动力学参数变化的固有特点,提出一种完全不同的自学习自适应方法.这种方法基于智能机器人分级系统中的两级结构,并且在空间域里而不是在时间域里处理机器人参数的变化.把机器人的作业空间划分成子空间,其中包括重力载荷的作用,每个子空间对应一组控制器.规划的轨迹映射到作业空间形成子空间序列.用自学习方法选择与这个序列对应的最佳控制器序列.该方法算法简单,计算量小.避开了通常的自适应方法遇到的一系列困难问题.

数据驱动型多次波衰减方法的研究

In the practical seismic profile multiple reflections tend to impede the task of even the experienced interpreter in deducing information from the reflection data. Surface multiples are usually much stronger, more broadband, and more of a problem than internal multiples because the reflection coefficient at the water surface is much larger than the reflection coefficients found in the subsurface. For this reason most attempts to remove multiples from marine data focus on surface multiples, as will I. A surface-related multiple attenuation method can be formulated as an iterative procedure. In this essay a fully data-driven approach which is called MPI —multiple prediction through inversion (Wang, 2003) is applied to a real marine seismic data example. This is a pretty promising scheme for predicting a relative accurate multiple model by updating the multiple model iteratively, as we usually do in a linearized inverse problem. The prominent characteristic of MPI method lie in that it eliminate the need for an explicit surface operator which means it can model the multiple wavefield without any knowledge of surface and subsurface structures even a source signature. Another key feature of this scheme is that it can predict multiples not only in time but also in phase and in amplitude domain. According to the real data experiments it is shown that this scheme for multiple prediction can be made very efficient if a good initial estimate of the multiple-free data set can be provided in the first iteration. In the other core step which is multiple subtraction we use an expanded multi-channel matching filter to fulfil this aim. Compared to a normal multichannel matching filter where an original seismic trace is matched by a group of multiple-model traces, in EMCM filter a seismic trace is matched by not only a group of the ordinary multiple-model traces but also their adjoints generated mathematically. The adjoints of a multiple-model trace include its first derivative, its Hilbert transform and the derivative of the Hilbert transform. The third chapter of the thesis is the application for the real data using the previous methods we put forward from which we can obviously find the effectivity and prospect of the value in use. For this specific case I have done three group experiments to test the effectiveness of MPI method, compare different subtraction results with fixed filter length but different window length, invest the influence of the initial subtraction result for MPI method. In terms of the real data application, we do fine that the initial demultiple estimate take on a great deal of influence for the MPI method. Then two approaches are introduced to refine the intial demultiple estimate which are first arrival and masking filter respectively. In the last part some conclusions are drawn in terms of the previous results I have got.