Controlling electronic structures by irradiation in single-walled SiC nanotubes: a first-principles molecular dynamics study

Using first-principles molecular dynamics simulations, the displacement threshold energy and defect configurations are determined in SiC nanotubes. The simulation results reveal that a rich variety of defect structures (vacancies, Stone-Wales defects and antisite defects) are formed with threshold energies from 11 to 64 eV. The threshold energy shows an anisotropic behavior and exhibits a dramatic decrease with decreasing tube diameter. The electronic structure can be altered by the defects formed by irradiation, which suggests that the electron irradiation may be a way to use defect engineering to tailor electronic properties of SiC nanotubes.

Band-gap bowing and p-type doping of (Zn, Mg, Be)O wide-gap semiconductor alloys: a first-principles study

Using a first-principles band-structure method and a special quasirandom structure (SQS) approach, we systematically calculate the band gap bowing parameters and p-type doping properties of (Zn, Mg, Be)O related random ternary and quaternary alloys. We show that the bowing parameters for ZnBeO and MgBeO alloys are large and dependent on composition. This is due to the size difference and chemical mismatch between Be and Zn(Mg) atoms. We also demonstrate that adding a small amount of Be into MgO reduces the band gap indicating that the bowing parameter is larger than the band-gap difference. We select an ideal N atom with lower p atomic energy level as dopant to perform p-type doping of ZnBeO and ZnMgBeO alloys. For N doped in ZnBeO alloy, we show that the acceptor transition energies become shallower as the number of the nearest neighbor Be atoms increases. This is thought to be because of the reduction of p-d repulsion. The N-O acceptor transition energies are deep in the ZnMgBeO quaternary alloy lattice-matched to GaN substrate due to the lower valence band maximum. These decrease slightly as there are more nearest neighbor Mg atoms surrounding the N dopant. The important natural valence band alignment between ZnO, MgO, BeO, ZnBeO, and ZnMgBeO quaternary alloy is also investigated.

Nitrogen defects and ferromagnetism in Cr-doped dilute magnetic semiconductor AlN from first principles

High Curie temperature of 900 K has been reported in Cr-doped AlN diluted magnetic semiconductors prepared by various methods, which is exciting for spintronic applications. It is believed that N defects play important roles in achieving the high-temperature ferromagnetism in good samples. Motivated by these experimental advances, we use a full-potential density-functional-theory method and supercell approach to investigate N defects and their effects on ferromagnetism of (Al,Cr)N with N vacancies (V-N). We investigate the structural and electronic properties of V-N, single Cr atom, Cr-Cr atom pairs, Cr-V-N pairs, and so on. In each case, the most stable structure is obtained by comparing different atomic configurations optimized in terms of the total energy and the force on every atom, and then it is used to calculate the defect formation energy and study the electronic structures. Our total-energy calculations show that the nearest substitutional Cr-Cr pair with the two spins in parallel is the most favorable and the nearest Cr-V-N pair makes a stable complex. Our formation energies indicate that V-N regions can be formed spontaneously under N-poor condition because the minimal V-N formation energy equals -0.23 eV or Cr-doped regions with high enough concentrations can be formed under N-rich condition because the Cr formation energy equals 0.04 eV, and hence real Cr-doped AlN samples are formed by forming some Cr-doped regions and separated V-N regions and through subsequent atomic relaxation during annealing. Both of the single Cr atom and the N vacancy create filled electronic states in the semiconductor gap of AlN. N vacancies enhance the ferromagnetism by adding mu(B) to the Cr moment each but reduce the ferromagnetic exchange constants between the spins in the nearest Cr-Cr pairs. These calculated results are in agreement with experimental observations and facts of real Cr-doped AlN samples and their synthesis. Our first-principles results are useful to elucidate the mechanism for the ferromagnetism and to explore high-performance Cr-doped AlN diluted magnetic semiconductors.

Electronic Properties of Nonstoichiometric PbSe Quantum Dots from First Principles

One-Hundred Talent Plan of the Chinese Academy of Sciences；National Science Fund for Distinguished Young Scholars 60925016；National High Technology Research and Development program of China 2009AA034101

A new development on ANN in China - Biomimetic pattern recognition and multi weight vector neurons

A new model of pattern recognition principles-Biomimetic Pattern Recognition, which is based on "matter cognition" instead of "matter classification", has been proposed. As a important means realizing Biomimetic Pattern Recognition, the mathematical model and analyzing method of ANN get breakthrough: a novel all-purpose mathematical model has been advanced, which can simulate all kinds of neuron architecture, including RBF and BP models. As the same time this model has been realized using hardware; the high-dimension space geometry method, a new means to analyzing ANN, has been researched.

First principles study of N-N split interstitial in GaN nanowires

Atomic and electronic properties of N-N split interstitial in GaN nanowires have been investigated using first principles calculations. The formation energy calculations show that the N-N interstitial favors substituting an N atom at the surface of the nanowires. The interstitial induces localized states in the band gap of GaN nanowires.

Electronic structure and magnetic coupling properties of Gd-doped AlN: first-principles calculations

In this work, the electronic structure and magnetic coupling properties of Gd doped AlN have been investigated using first-principles method. We found that in the AlN:Gd system, due to the s-f coupling allowed by the symmetry, the exchange splitting of the conduction band is much larger than that of the valence band, which makes the electron-mediated ferromagnetism possible in this material. This property is also confirmed by the energy differences between anti-ferromagnetic and ferromagnetic phase for Al14Gd2N16 with different concentrations of electrons (holes), as well as by the calculated exchange constants. The result indicates that Gd-doped AlN is a promising candidate for the applications in future spintronic devices.

Band crossing in isovalent semiconductor alloys with large size mismatch: First-principles calculations of the electronic structure of Bi and N incorporated GaAs

For large size- and chemical-mismatched isovalent semiconductor alloys, such as N and Bi substitution on As sites in GaAs, isovalent defect levels or defect bands are introduced. The evolution of the defect states as a function of the alloy concentration is usually described by the popular phenomenological band anticrossing (BAC) model. Using first-principles band-structure calculations we show that at the impurity limit the N-(Bi)-induced impurity level is above (below) the conduction- (valence-) band edge of GaAs. These trends reverse at high concentration, i.e., the conduction-band edge of GaAs1-xNx becomes an N-derived state and the valence-band edge of GaAs1-xBix becomes a Bi-derived state, as expected from their band characters. We show that this band crossing phenomenon cannot be described by the popular BAC model but can be naturally explained by a simple band broadening picture.

First-principles investigation of the electronic structure and magnetism of eskolaite

The electronic structure and magnetism of eskolaite are studied by using first-principles calculations where the on-site Coulomb interaction and the exchange interaction are taken into account and the LSDA+U method is used.The calculated energies of magnetic configurations are very well fitted by the Heisenberg Hamiltonian with interactions in five neighbour shells; interaction with two nearest neighbours is found to be dominant. The Neel temperature is calculated in the spin-3/2 pair-cluster approximation. It is found that the measurements are in good agreement with for the values of U and J that are close to those obtained within the constrained occupation method.The band gap is of the Mott-Hubbard type.

A new development on ANN in China - Biomimetic pattern recognition and multi weight vector neurons

A new model of pattern recognition principles-Biomimetic Pattern Recognition, which is based on "matter cognition" instead of "matter classification", has been proposed. As a important means realizing Biomimetic Pattern Recognition, the mathematical model and analyzing method of ANN get breakthrough: a novel all-purpose mathematical model has been advanced, which can simulate all kinds of neuron architecture, including RBF and BP models. As the same time this model has been realized using hardware; the high-dimension space geometry method, a new means to analyzing ANN, has been researched.

Influence of processing medium on frictional wear properties of ball bearing steel prepared by laser surface melting coupled with bionic principles

Coupling with bionic principles, an attempt to improve the wear resistance of ball bearing steel (GCr15) with biomimetic units on the surface was made using a pulsed Nd: YAG laser. Air and water film was employed as processing medium, respectively. The microstructures of biomimeitc units were examined by scanning electron microscope and X-ray diffraction was used to describe the microstructure and identify the phases as functions of different mediums as well as water film with different thicknesses. The results indicated that the microstructure zones in the biomimetic specimens processed with water film were more refined and had better wear resistance increased by 55.8% in comparison with that processed in air; a significant improvement in microhardness was achieved by laser surface melting. The application of water film provided considerable microstructural changes and much more regular grain shape in biomimetic units, which played a key role in improving the wear resistance of ball bearing steel. (c) 2010 Elsevier B.V. All rights reserved.

The political principles of Mencius / by Francis C.M. Wei.

http://www.archive.org/details/thepoliticalprin00weicuoft

Evangelical missions. Part I, the missionary principles and practices of the United Evangelical Church

http://www.archive.org/details/evangelicalmiss00niebuoft/

The examination of the traditional femininity and women’s lives in ancient China

This thesis explores the evolution of the concept of traditional Chinese femininity in relation to women’s lives in ancient China (221 BCE – A.D.1840). It proposes that the traditional Chinese femininity had been trying to seek a balance between the permanent principles and contingency plans for the stability and development of the society, which caused women’s humiliation and freedom. In reality, politicians and thinkers in ancient China had been transforming the concept of femininity itself to make it more adaptable to the social conditions of that time. This may be discussed in terms of three aspects. Firstly, the traditional concept of Chinese human relationships, including the ethical order, always emphasised the influence of individual behaviour on others and the overall stability and linked development of family, society and nation. Thus, both men and women, must be placed within this interrelated, interacting and cooperating relationship. Secondly, the association of family and country created an overlap of family and public affairs, which, objectively, facilitated the movement of women from the inner to the public arena. Thirdly, the notions of political and ethical morality and of men’s virtues and women’s virtues were integrated because of the union of family and nation. Therefore, typically virtuous women could be a source of encouragement for men and, furthermore, men formulated their virtues in the public space by formulating women’s virtues in the private space. The shaping of the gender image and concept of women in ancient China reflected the country’s changing cultural and gender norms. Chinese femininity and lifestyles, like Chinese history, were a continuous presence in the society but were also constantly changing. Through this study, it could be noted that Chinese women were not hidden and that their subjectivity and the concepts motivating them were not merely devised by a male-dominated society and culture.