Effects of Fe－Fe bond length change in NaZn13-type intermetallic compounds on magnetic properties and magnetic entropy change

In this paper the effects of Fe－Fe bond length change on magnetic properties and magnetic entropy change have been investigated on LaFe_{12.4-x}Si_xCo_{0.6} and LaFe_{12.3-x}Al_xCo_{0.7} intermetallic compounds. According to the analyses of Fe－Fe bond length change, the variation of Curie temperature and the unusual magnetic phase transition which results in the large magnetic entropy change were explained. The effects of the substitution of Co and Si for Fe on magnetic entropy change and field-induced itinerant-electron metamagnetic transition in LaFe_{12.4-x}Si_xCo_{0.6} compounds were also studied and the considerable magnetic entropy change has been achieved.     

Crystal structure and magnetic properties of Nd（Mn1-xFex）2Si2 compounds

X-ray powder diffraction,resistivity and magnetization studies have been performed on polycrystalline Nd(FexMn1-x)2Si2 (0 ≤ x ≤ 1) compounds which crystallize in a ThCr2Si2-type structure with the space group I4/mmm.The field-cooled temperature dependence of the magnetization curves shows that,at low temperatures,NdFe2Si2 is antiferromagnetic,while the other compounds show ferromagnetic behaviour.The substitution of Fe for Mn leads to a decrease in lattice parameters a,c and unit-cell volume V .The Curie temperature of the compounds first increases,reaches a maximum around x = 0.7,then decreases with Fe content.However,the saturation magnetization decreases monotonically with increasing Fe content.This Fe concentration dependent magnetization of Nd(FexMn1-x)2Si2 compounds can be well explained by taking into account the complex effect on magnetic properties due to the substitution of Mn by Fe.The temperature’s square dependence on electrical resistivity indicates that the curve of Nd(Fe0.6Mn0.4)2Si2 has a quasi-linear character above its Curie temperature,which is typical of simple metals.     

Structural phase transition behaviour of ZnaSb3 and its substitutional compounds （Zn0.98M0.02）4Sb3 （M = Al,Ga and In） at low temperatures

Structural phase transitions of Zn4Sb3 and its substitutional compounds (Zn0.98M0.02)4Sb3 (M = Al, Ga and In) are investigated by electrical transport measurement and differential scanning calorimetry below room temperature. The results indicate that both β→α and α→α′ phase transitions of Zn4Sb3 are reversible and exothermic processes, which may be explained as that both the transitions originate from the ordering of the disordered interstitial Zn and vacancies in regular sizes. The derived activation energies of β→α and α→α′ phase transition processes for Zn4Sb3 are E1 = 3.9 eV and E2 = 4.1 eV, respectively. Although no remarkable influence on activation energy E2 is observed after Al doping, Al substitution for Zn causes E1 to increase to 4.6 eV, implying its suppression of βα transition to a great extent. Moreover, it is found that both βα and αα′ transitions are completely prohibited by substitution of either In or Ga for Zn in Zn4Sb3. The underlying mechanisms for these phenomena are discussed.     

First-principles study of the structural,mechanical and electronic properties of ZnX2O4（X=Al,Cr and Ga）

This paper performs first-principles calculations to study the structural,mechanical and electronic properties of the spinels ZnAl2O4 ,ZnGa2O4 and ZnCr2O4 ,using density functional theory with the plane-wave pseudopotential method. Our calculations are in good agreement with previous theoretical calculations and the available experimental data. The studies in this paper focus on the evolution of the mechanical properties of ZnAl2O4 ,ZnGa2O4 and ZnCr2O4 under hydrostatic pressure. The results show that the cubic phases of ZnAl2O4 ,ZnGa2O4 and ZnCr2O4 become unstable at about 50 GPa,40 GPa and 25 GPa,respectively. From analysis of the band structure of the three compounds at equilibrium volume,it obtains a direct band gap of 4.35 eV for ZnAl2O4 and 0.89 eV for ZnCr2O4 ,while ZnGa2O4 has an indirect band gap of 2.73 eV.     

Spontaneous U（1） symmetry breaking and Bose-Einstein condensation

Based on Bogoliubov's truncated Hamiltonian H_B for a weakly interacting Bose system, and adding a U(1) symmetry breaking term $\sqrt{V}(\lambda a₀+\lambda^*a₀⁺) to H_B, we show by using the coherent state theory and the mean-field approximation rather than the c-number approximations, that the Bose--Einstein condensation(BEC) occurs if and only if the U(1) symmetry of the system is spontaneously broken. The real ground state energy and the justification of the Bogoliubov c-number substitution are given by solving the Schr\"{o}dinger eigenvalue equation and using the self-consistent condition.     

Luminescence properties of InxGa1-xN（x～0.04） films grown by metal organic vapour phase epitaxy

In x Ga 1-x N (x ～ 0.04) films are grown by metal organic vapour phase epitaxy.For the samples grown on GaN directly,the relaxation of InGaN happens when its thickness is beyond a critical value.A broad band is observed in the luminescence spectrum,and its intensity increases with the increasing degree of relaxation.Secondary ion mass spectrometry measurement rules out the possibility of the broad band originating from impurities in InGaN.The combination of the energy-dispersive X-ray spectra and the cathodeluminescence measurements shows that the origin of the broad band is attributed to the indium composition inhomogeneity caused by the phase separation effect.The measurement results of the tensile-strained sample further demonstrate the conclusions.     

Electronic structures and coronene on Ru（0001）： vibrational properties of first-principles study

We calculate the configurations,electronic structures,vibrational properties at the coronene/Ru(0001) interface,and adsorption of a single Pt atom on coronene/Ru(0001) based on density functional theory calculations.The geometric structures and electronic structures of the coronene on Ru(0001) are compared with those of the graphene/Ru(0001).The results show that the coronene/Ru(0001) can be a simplified model system used to describe the interaction between graphene and ruthenium.Further calculations of the vibrational properties of coronene molecule adsorbed on Ru(0001) suggest that the phonon properties of differently corrugated regions of graphene on Ru(0001) are different.This model system is also used to investigate the selective adsorption of Pt atoms on graphene/Ru(0001).The configurations of Pt on coronene/Ru(0001) with the lowest binding energy give clues to explain the experimental observation that a Pt cluster selectively adsorbs on the second highest regions of graphene/Ru(0001).This work provides a simple model for understanding the adsorption properties and vibrational properties of graphene on Ru(0001) substrate.     

A theoretical study of the oxygen K-edge near-edge X-ray absorption fine structure of N2O/Ir（110）

A multiple-scattering cluster method is employed to calculate the oxygen K-edge near-edge X-ray absorption fine structure of N2O/Ir(110) and its monolayer. Two peaks and one weak resonance appear in both cases. The self-consistent field DV-Xα calculations of the peaks and resonance show that the physical origin of the pre-edge peak x is different from those of the main peak 1 and the other weak resonance σ 1 . This setup is intrinsic to the N2O monolayer, owing to the interaction between the neighbouring molecular chains in the monolayer and partly to the adsorbed atomic oxygen, according to both the theoretical and experimental data.     

Electronic structure and infrared spectrum of a WnC0＇± （n= 1-6） cluster

W_nC^0,± (n=1-6) clusters are investigated by using the density functional theory (DFT) at the B3LYP/LANL2DZ level. We find that the neutral, anionic and cationic ground state structures are similar within the same size, and constituted by substituting a C atom for one W atom in the structures of W_n+1 clusters. The natural bond orbital (NBO) charge analyses indicate that the direction of electron transfer is from the W atom to the 2p orbital of the C atom. In addition, the calculated infrared spectra of the W_nC^0,± (n=2-6) clusters manifest that the vibrational frequencies of neutral, anionic and cationic clusters are similar in a range of 80 cm^-1-864 cm^-1. The high frequency, strong peak modes are found to be an almost stretched deformation of the carbide atom. Finally, the polarizabilities of W_nC^0,± (n=1-6) clusters are also discussed.     

Growth and photoluminescence properties of inclined ZnO and ZnCoO thin films on SrTiO₃（110） substrates

ZnO thin film growth prefers different orientations on the etched and unetched SrTiO 3(STO)(110) substrates.Inclined ZnO and cobalt-doped ZnO(ZnCoO) thin films are grown on unetched STO(110) substrates using oxygen plasma assisted molecular beam epitaxy,with the c-axis 42 inclined from the normal STO(110) surface.The growth geometries are ZnCoO[100]//STO[110] and ZnCoO[111]//STO[001].The low temperature photoluminescence spectra of the inclined ZnO and ZnCoO films are dominated by D 0 X emissions associated with A 0 X emissions,and the characteristic emissions for the 2 E(2G)→ 4A2(4F) transition of Co 2+ dopants and the relevant phonon-participated emissions are observed in the ZnCoO film,indicating the incorporation of Co 2+ ions at the lattice positions of the Zn 2+ ions.The c-axis inclined ZnCoO film shows ferromagnetic properties at room temperature     

A Maple Package to Compute Lie Symmetry Groups and Symmetry Reductions of （1＋1）-Dimensional Nonlinear Systems

Armed with the computer algebra system Maple, using a direct algebraic substitution method, we obtain Lie point symmetries, Lie symmetry groups and the corresponding symmetry reductions of one component nonlinear integrable and nonintegrable equations only by clicking the ‘Enter＇ key. Abundant （1＋1）-dimensional nonlinear mathematical physical systems are analysed effectively by using a Maple package LieSYMGRP proposed by us.     

Similarity Reductions and Similarity Solutions of the （3＋1）-Dimensional Kadomtsev-Petviashvili Equation

Employing the compatibility method, we obtain the symmetries of the （3＋1）-dimensional Kadomtsev Petviashvili （KP） equation. Four types of similarity reductions of the KP equation are obtained by solving the corresponding characteristic equations associated with symmetry equations. In addition, a lot of similarity solutions to the KP equation are obtadned.     

Dynamic scaling and optical properties of Zn（S,O, OH） thin film grown by chemical bath deposition

The scaling behavior and optical properties of Zn(S, O and OH) thin films deposited on soda-lime glass substrates by chemical bath deposition method were studied by combined roughness measurements, scanning electron microscopy and optical properties measurement. From the scaling behaviour, the value of growth scaling exponent β , 0.38±0.06, was determined. This value indicated that the Zn(S, O, OH) film growth in the heterogeneous process was influenced by the surface diffusion and shadowing effect. Results of the optical properties measurements disclosed that the transmittance of the film was in the region of 70%-88% and the optical properties of the film grown for 40 min were better than those grown under other conditions. The energy band gap of the film deposited with 40 min was around 3.63 eV.     

Symmetry Analysis and Exact Solutions of （2＋1）-Dimensional Sawada-Kotera Equation

Based on the symbolic computation system Maple, the infinite-dimensional symmetry group of the （2＋1）- dimensional Sawada-Kotera equation is found by the classical Lie group method and the characterization of the group properties is given. The symmetry groups are used to perform the symmetry reduction. Moreover, with Lou＇s direct method that is based on Lax pairs, we obtain the symmetry transformations of the Sawada-Kotera and Konopelchenko Dubrovsky equations, respectively.     

Density functional calculations on the geometric structure and properties of the 3d transition metal atom doped endohedral fullerene M@C20F20（M=Sc-Ni）

This paper uses the generalised gradient approximation based on density functional theory to analyse the geometric structure and properties of the 3d transition metal atom doped endohedral fullerene M@C20F20(M=Sc-Ni).The geometric optimization shows that the cage centre is the most stable position for M,forming the structure named as M@C 20 F 20-4.The inclusion energy,zero-point energy,and energy gap calculations tell us that Ni@C 20 F 20-4 should be thermodynamically and kinetically stablest.M@C 20 F 20-4(M = Sc-Co) possesses high magnetic moments varied from 1 to 6 μ B,while Ni@C 20 F 20-4 is nonmagnetic.The Ni-C bond in Ni@C 20 F 20-4 contains both the covalent and ionic characters.     

First-principles study on the structure,electronic and magnetic properties of HoSin （n=1-12, 20） clusters

The structure, electronic and magnetic properties of HoSin（n= 1 - 12, 20） clusters have been widely investigated by first-principles calculation method based on density flmctional theory （DFT）. From our calculation results, we find that for HoSin（n=1- 12） clusters except n = 7.10, the most stable structures are a replacement of Si atom in the corresponding pure Sin＋1 clusters by Ho atom. The doping of Ho atom makes the stability of Si clusters enhance remarkably, and HoSin（n = 2, 5, 8, 11） clusters are more stable than their neighboring clusters. The magnetic moment of Ho atom in HoSin （n = 1 - 12, 20） clusters mainly comes from of electron of tto, and never quenches.     

Symbolic Computation and Construction of New Exact Travelling Wave Solutions to （3＋1）-Dimensional KP Equation

With the aid of symbolic computation system Maple, many exact solutions for the （3＋1）-dimensional KP equation are constructed by introducing an auxiliary equation and using its new Jacobi elliptic function solutions, where the new solutions are also constructed. When the modulus m → 1 and m →0, these solutions reduce to the corresponding solitary evolution solutions and trigonometric function solutions.     

Explicit and exact travelling plane wave solutions of the （2＋1）—dimensional Boussinesq equation

The deformation mapping method is applied to solve a system of (2+1)-dimensional Boussinesq equations. Many types of explicit and exact travelling plane wave solutions, which contain solitary wave solutions,periodic wave solutions,Jacobian elliptic function solutions and others exact solutions, are obtained by a simple algebraic transformation relation between the (2+1)-dimensional Boussinesq equation and the cubic nonlinear Klein－Gordon equation.