Physical Properties of Ⅲ-Antiminodes—a First Principles Study

A comprehensive first principles study of III-Antimonide binary compounds is hardly found in literature. We report a broad study of structural and electronic properties of boron antimonide （BSb）, aluminium antimonide （AlSb）, gallium antimonide （GaSb） and indium antimonide （InSb） in zineblende phase based on density functional theory （DFT）. Our calculations are based on Full-PotentiM Lineaxized Augmented Plane wave plus local orbitals （FP- L（APWq-lo）） method. Different forms of exchange-correlation energy functional and corresponding potential are employed for structural and electronic properties. Our computed results for lattice parameters, bulk moduli, their pressure derivatives, and cohesive energy are consistent with the available experimental data. Boron antimonide is found to be the hardest compound of this group. For band structure calculations, in addition to LDA and GGA, we used GGA-EV, an approximation employed by Engel and Vosko. The band gap results with GGA-EV are of significant improvement over the earlier work.

First-principles investigation of cohesive energy and electronic structure in vanadium phosphides

First-principles calculations based on the density-functional theory were employed to study the crystal structure of vanadium phosphide compounds,such as V3P,V2P,VP,VP2 and VP4. Cohesive energy of five types of vanadium phosphide compounds was calculated to assess their structural stability. The charge density distribution and densities of states of vanadium phosphides were discussed to study further their electronic structures. The results show that the structure of metal-rich compounds is considerably more stable than the phosphorus-rich compositions,and covalent bond exists between the V and P atoms of V3P,V2P,VP,VP2 and VP4.

First-Principles Study on Native Defect Complexes in InN

We present first-principles calculations of the formation energy of different native defects and their complexes in wurtzite InN using density-functional theory and the pseudopotential plane-wave method. Our calculations are aimed in the three cases： N/In = 1, N/In 〉 1 （N-rich）, and N/In 〈 1 （In-rich）. Our results indicate that the antisite defect has the lowest formation energy under N/In = 1. The formation energy of nitrogen interstitial （nitrogen vacancy） defect is significantly low under the N-rich （In-rich） condition. Thus the antisite defect is an important defect if N/In = 1, and the nitrogen interstitial （nitrogen vacancy） defect is a vital defect under the N-rich （In-rich） condition. The atomic site relaxation around the nitrogen interstitial and vacancy is investigated. Our calculations show that the nitrogen vacancy cannot be observed although it is one of the most important defects in InN. Our results are confirmed by experiments.

Muon g - 2 in the Littlest Higgs Model

In this paper the anomalous magnetic dipole moment ofmuon in the littlest Higgs （LH） model is studied at one-loop level. We discuss the dependence of the contributions on the global symmetry breaking scale f, mizing angles c` and , and the Higgs triplet vacuum expectation value v＇ in the electroweak precision data preferring ranges. We find that the LH model can give a relatively small, but non-negligible extra weak contribution to the muon anomalous magnetic moment and can reduce the deviation of △aμ from 2.6σ for the SM to 2.5σ for the LH model.

例谈初中生物学生活化教学与多学科的交叉融合

以巧妙运用化学反应、密切联系物理原理、灵活制作美术手工、活学善用数学思维四个策略为突破口，探索如何实现初中生物学的探究活动生活化、实验教学生活化、课外作业生活化、抽象知识生活化，打破学科之间的壁垒，突破学科之间的界线，从而实现生物学生活化教学价值的回p-2／。

Reversible magnetism transition at ferroelectric oxide heterointerface

Oxide heterointerface is a platform to create unprecedented two-dimensional electron gas, superconductivity and ferromagnetism, arising from a polar discontinuity at the interface. In particular, the ability to tune these intriguing effects paves a way to elucidate their fundamental physics and to develop novel electronic/magnetic devices. In this work, we report for the first time that a ferroelectric polarization screening at SrTiO_(3)/PbTiO_(3) interface is able to drive an electronic construction of Ti atom, giving rise to room-temperature ferromagnetism. Surprisingly, such ferromagnetism can be switched to antiferromagnetism by applying a magnetic field, which is reversible. A coupling of itinerant electrons with local moments at interfacial Ti3d orbital was proposed to explain the magnetism. The localization of the itinerant electrons under a magnetic field is responsible for the suppression of magnetism. These findings provide new insights into interfacial magnetism and their control by magnetic field relevant interfacial electrons promising for device applications.

First-principles study of the anisotropic thermal expansion and thermal transport properties in h-BN

The thermal expansion coefficient(TEC)and thermal conductivity(k)of thermal fillers are key factors for designing thermal management and thermal protection composite materials.Due to its unique advantages,hexagonal boron nitride(h-BN)is one of the most commonly used thermal fillers.However,its TEC and k values are still unclear due to the inconsistency of characterization techniques and sample preparations.In this work,these disputes were addressed using the quasi-harmonic approximation(QHA)method and phonon Boltzmann transport equation(BTE)theory based on the density functional theory(DFT),respectively.The accuracy of our calculated TEC and k values was confirmed by previously reported experimental results,and the underlying physical principles were analyzed from the phonon behaviors.Our TEC results show that the h-BN has small in-plane negative value and large cross-plane positive value,which are-2.4×10^(-6) and 36.4×10^(-6) K^(-1) at 300 K,respectively.And the anisotropic TEC is mainly determined by the anisotropic isothermal bulk modulus and the low-frequency out-of-plane longitudinal phonon modes.We found that the convergence of cutoff radius and q-grid size have significant effect on the accuracy of k of h-BN.Our results show that the in-plane k is much higher than the cross-plane k,and the values at 300 K are 286.6 and 2.7 W m^(-1) K^(-1),respectively.The anisotropic phonon group velocity arising from the vibration behaviors of acoustic phonon modes should be primarily responsible for the anisotropic k.Our calculated TEC and k values will provide important references for the design of h-BN composite materials.

[C(NH)]PO·2HO: A new metal-free ultraviolet nonlinear optical phosphate with large birefringence and second-harmonic generation response

[PO_(4)]3-possesses small microscopic secondorder susceptibility and polarizability anisotropy,which inherently result in weak second-harmonic generation (SHG)and small birefringence.Herein,a new noncentrosymmetric phosphate,[C(NH_(2))3]3PO_(4)·2H_(2)O,was successfully designed and synthesized by a solution evaporation method.[C(NH_(2))3]3PO_(4)·2H_(2)O without metal ions is composed of planar conjugated guanidine cations and PO_(4)tetrahedrons,which are connected by hydrogen bonds,forming a three-dimensional network.Physical property measurements indicate that the title compound displays an SHG response of 1.5×KH_(2)PO_(4)(KDP) and a larger birefringence (0.055@546.1 nm)compared with most reported ultraviolet nonlinear optical phosphates.Furthermore,first-principles calculations reveal that theπ-conjugated planar[C(NH_(2))3]+cations and[PO_(4)]3-groups are responsible for its excellent linear and NLOproperties.

Electronic structure and optical properties of Sn_(2x)Ga_(2(1-x))O_3 compounds

Band structure, density of states, electron density difference, and optical properties of intrinsic β-Ga2O3 and Sn2xGa2(1-x)O3 (x= 3.125%-6.25%) compounds are studied using first-principle calculations based on the density functional theory. The anisotropic optical properties are investigated by means of the complex dielectric function, which are explained by the selection rule of band-to-band transitions. All the calculation results indicate that the conductivity of Sn2xGa2(1-x)O3 is super to β-Ga2O3, and the calculated results consist with experiments that have been reported.