Edge-Dependent Electronic and Magnetic Characteristics of Freestanding β_(12)-Borophene Nanoribbons

This work presents an investigation of nanoribbons cut from β_(12)-borophene sheets by applying the density functional theory. In particular, the electronic and magnetic properties of borophene nanoribbons(BNR) are studied. It is found that all the ribbons considered in this work behave as metals, which is in good agreement with the recent experimental results. β_(12)-BNR has significant diversity due to the existence of five boron atoms in a unit cell of the sheet. The magnetic properties of the ribbons are strongly dependent on the cutting direction and edge profile. It is interesting that a ribbon with a specific width can behave as a normal or a ferromagnetic metal with magnetization at just one edge or two edges. Spin anisotropy is observed in some ribbons, and the magnetic moment is not found to be the same in both edges in an antiferromagnetic configuration. This effect stems from the edge asymmetry of the ribbons and results in the breaking of spin degeneracy in the band structure. Our findings show that β_(12) BNRs are potential candidates for next-generation spintronic devices.

Effects of 3d-transition metal doping on the electronic and magnetic properties of one-dimensional diamond nanothread

The diamond nanothread(DNT), a new one-dimensional(1 D) full carbon sp3 structure that has been successfully synthesized recently, has attracted widespread attention in the carbon community. By using the first-principles calculation method of density functional theory(DFT), we have studied the effects of 3 d transition metal(TM) atomic doping on the electronic and magnetic properties of DNT. The results show that the spin-polarized semiconductor characteristics are achieved by doping Sc, V, Cr, Mn, and Co atoms in the DNT system. The magnetic moment ranges from 1.00 μB to 3.00 μB and the band gap value is from 0.35 e V to 2.54 e V. The Fe-doped DNT system exhibits spin-metallic state with a magnetic moment of 2.58 μB, while the Ti and Ni-doped DNT systems are nonmagnetic semiconductors. These results indicate that the 3 d TM atoms doping can modulate the electronic and magnetic properties of 1 D-DNT effectively, and the TM-doped DNT systems have potential applications in the fields of electronics, optoelectronics, and spintronics.

Study of electronic and magnetic properties of MnS layers

Self-consistent ab initio calculations, based on the density functional theory （DFT） and using the full potential linear augmented plane wave （FLAPW） method, are performed to investigate both electronic and magnetic properties of the MnS layers. Polarized spin and spin-orbit coupling are included in the calculations within the framework of the antiferromagnetic state between two adjacent Mn layers. Magnetic moments considered to lie along axes are computed. Obtained data from ab initio calculations are used as input data for the high temperature series expansion （HTSE） calculations to compute other magnetic parameters. The zero-field high temperature static susceptibility series of the spin-4.39 nearest-neighbour Heisenberg model on centred face cubic （FCC） and lattices is thoroughly analysed by a power series coherent anomaly method （CAM）. The exchange interactions between the magnetic atoms, the N@el temperature, and the critical exponent associated with the magnetic susceptibility are obtained for the MnS layer.

Theoretical Study of the Structural, Electronic, and Magnetic Properties of Zirconium-doped Aluminum Clusters：AlnZr(n = 1～14)

The geometrical structures, stabilities, electronic and magnetic properties of AlnZr（n = 1~14） clusters have been systematically investigated using density functional theory. It is found that for the optimized clusters the zirconium atom prefers to remain on the surface, and the growth patterns are organized as follows： Zr substituted Aln＋1 clusters or Zr capped Aln clusters as well as Al added Aln-1Zr clusters. All doped clusters exhibit relatively larger average binding energies and magnetic behaviors compared with pure Aln＋1 counterpart. The calculated fragmentation energies and second-order difference of energies exhibit pronounced odd-even alternation behavior as a function of the cluster size when n = 3~13. In all AlnZr clusters, there exits internal hybridization in both Al and Zr atoms and charge transfer from Al to Zr atom, which reflects the strong interactions between the two kinds of atoms. The magnetic property analysis shows that the 4d electrons of Zr atom are the main origin for cluster magnetism.

Structural,Electronic and Magnetic Properties of ConO(n=2-10)Clusters:A Density Functional Study

The structural, electronic, and magnetic properties of ConO （n = 2- 10） clusters have been systematically investigated within the framework of the generalized gradient approximation density functional theory. The results indicate that the O atom occupies the surface-capped position on ConO （n = 2-10） clusters. The stabilities of the host clusters are improved by adding one O atom. Maximum peaks of the second-order difference energy of the ground-state ConO clusters are found at n = 3, 6 and 8, indicating higher stability than their neighboring clusters. Compared with corresponding pure Con clusters, the O-doped cobalt clusters have larger gaps between the HOMO and LUMO energy levels, indicating their higher chemical stabilities. In addition, the doping of O atom exhibits different influence on the magnetism of the clusters. This is also further investigated by the local magnetic moment, deformation charge density and partial local density of states analysis.

The relativistic density functional investigations on geometries,electronic and magnetic properties of Ir_n (n=1-13) clusters

The Ira （n=1-13） clusters are studied using the relativistic density functional method with generalized gradient approximation. A series of low-lying structures with different spin multiplicities have been considered. It is found that all the lowest-energy Ira （n=4-13） geometries prefer non-compact structures rather than compact structure growth pattern. And the cube structure is a very stable cell for the lowest-energy Ira （n 〉 8） clusters. The second-order difference of energy, the vertical ionization potentials, the electron affinities and the atomic average magnetic moments for the lowest-energy Ira geometries all show odd even alternative behaviours.

Structural,electronic,optical,and magnetic properties of Co-doped Cu2O

We investigate the magnetic properties of Co-doped Cu_2O. We studied first the electronic and structural properties of Cu_2O using the optimization of the lattice constant which is 4.18 . The calculated gap is found between 0.825 eV and1.5 eV, these values are in good agreement with the experimental results. The Co atoms are inserted in Cu_2O by means of the density functional theory（DFT） using LSDA, LSDA ＋U, and LSDA ＋ MBJ approximations in the WIEN2 k code, based on the supercell model by setting up 12, 24, and 48 atoms in（1×1 × 2）,（1 × 2 × 2）, and（2 × 2×2） supercells respectively with one or two copper atoms being replaced by cobalt atoms. The energy difference between the ferromagnetic and antiferromagnetic coupling of the spins located on the substitute Co has been calculated in order to obtain better insight into the magnetic exchange coupling for this particular compound. The studied compound exhibits stable integer magnetic moments of 2 μBand 4 μBwhen it is doped with 2 atoms of Co. Optical properties have also been worked out. The results obtained in this study demonstrate the importance of the magnetic effect in Cu_2O.

Magnetic and Electronic Properties of Double Perovskite Ba2SmNbO6 without Octahedral Tilting by First Principle Calculations

The structural, magnetic and electronic properties of the double perovskite Ba2SmNbO6 （for the simple cubic structure where no octahedral tilting exists anymore） are studied using the density functional theory within the generalized gradient approximation as well as taking into account the on-site Coulomb repulsive interaction. The total energy, the spin magnetic moment, the band structure and the density of states are calculated. The optimization of the lattice constants is 8.5173 A, which is in good agreement with the experimental value 8.5180 A. The calculations reveal that Ba2SmNbO6 has a stable ferromagnetic ground state and the spin magnetic moment per molecule is 5.00μB/f.u. which comes mostly from the Sin3＋ ion only. By analysis of the band structure, the compound exhibits the direct band gap material and half-metallic ferromagnetic nature with 100% spin-up polarization, which implies potential applications of this new lanthanide compound in magneto-electronic and spintronic devices.

Effects of End Termination on Electronic Transport in a Molecular Switch

Based on the non-equilibrium Green＇s function formalism and first-principles calculations, we investigate the electronic transport properties of an anthracene-based molecular switch with two carbon nanotube electrodes. Our results show that different terminations at the carbon nanotube end strongly affect the transport properties of the switch. In the case of H-termination the current at low biases is dominated by non-resonant tunneling. In the N-termination case the current at low biases is dominated by quasi-resonant tunneling and is increased by several orders of magnitude. The enhancement is discussed by the molecular projected self-consistent Hamiltonian level, transmission function, and local density of states.

Stability of small Ni-Ti bimetallic clusters studied by density functional theory

The low-energy structures and the electronic and the magnetic properties of small NinTin （n ： 1-6） and NimTin （1 ≤ n ≤ 4, 1≤m ≤ 4, n ≠m） clusters are investigated by performing all-electron calculations based on density functional theory. Ground states and several isomers near the ground states are determined for these clusters. The results indicate that the growth of small Ni,nTin clusters prefers to form rich Ti-Ni and Ti Ti bonds. When the percentage of titanium atoms is significantly greater than that of nickel atoms, the nickel atoms are most frequently found above the surface; in contrast, the titanium atoms prefer the bridging sites. A Mulliken spin population analysis indicates that the total spin of titanium-nickel clusters is not always zero.

Nondoped Electrophosphorescent Organic Light-Emitting Diodes Based on Platinum Complexes

An undoped electrophosphorescent organic light-emitting diode is fabricated using a pure platinum（Ⅱ） （2-phenylpyridinato-N, Ca） （3-benzoyl-camphor） [（ppy）pt（bcam）] phosphorescent layer acting as the emitting layer. A maximum power efficiency Tlp of 6.621m/W and current efficiency of 14.78 cd/A at 745 cd/m2 are obtained from the device. The roll-off percentage of ηp of the pure phosphorescent phosphor layer device is reduced to 5% at a current density of 20mA/cm2, which is about 11% for conventional phosphorescent devices. The low roll-off efficiency is attributed to the phosphorescent material, which has the molecular structure of a strong steric hindrance effect.

Thermochemical Nonequilibrium 2D Modeling of Nitrogen Inductively Coupled Plasma Flow

Two-dimensional（2D） numerical simulations of thermochemical nonequilibrium inductively coupled plasma（ICP） flows inside a 10-kW inductively coupled plasma wind tunnel（ICPWT） were carried out with nitrogen as the working gas.Compressible axisymmetric NavierStokes（N-S） equations coupled with magnetic vector potential equations were solved.A fourtemperature model including an improved electron-vibration relaxation time was used to model the internal energy exchange between electron and heavy particles.The third-order accuracy electron transport properties（3rd AETP） were applied to the simulations.A hybrid chemical kinetic model was adopted to model the chemical nonequilibrium process.The flow characteristics such as thermal nonequilibrium,inductive discharge,effects of Lorentz force were made clear through the present study.It was clarified that the thermal nonequilibrium model played an important role in properly predicting the temperature field.The prediction accuracy can be improved by applying the 3rd AETP to the simulation for this ICPWT.

AlGaN-Based Deep-Ultraviolet Light Emitting Diodes Fabricated on AlN/sapphire Template

We report on the growth and fabrication of deep ultraviolet （DUV） light emitting diodes （LEDs） on an AIN template which was grown on a pulsed atomic-layer epitaxial buffer layer. Threading dislocation densities in the AlN layer are greatly decreased with the introduction of this buffer layer. The crystalline quality of the AlGaN epilayer is further improved by using a low-temperature GaN interlayer between AlGaN and AlN. Electroluminescences of different DUV-LED devices at a wavelength of between 262 and 317nm are demonstrated. To improve the hole concentration of p-type AlGaN, Mg-doping with trimethylindium assistance approach is performed. It is found that the serial resistance of DUV-LED decreases and the performance of DUV-LED such as EL properties is improved.

Metamorphic InGaAs p-i-n Photodetectors with 1.75 μm Cut-Off Wavelength Grown on GaAs

Top-illuminated metamorphic InGaAs p-i-n photodetectors （PDs） with 50% cut-off wavelength of 1.75 μm at room temperature are fabricated on GaAs substrates. The PDs are grown by a solid-source molecular beam epitaxy system. The large lattice mismatch strain is accommodated by growth of a linearly graded buffer layer to create a high quality virtual InP substrate indium content in the metamorphic buffer layer linearly changes from 2% to 60%. The dark current densities are typically 5 × 10^-6 A/cm^2 at 0 V bias and 2.24 × 10^-4 A/cm^2 at a reverse bias of 5 V. At a wavelength of 1.55 μm, the PDs have an optical responsivity of 0.48 A/W, a linear photoresponse up to 5 mW optical power at -4 V bias. The measured -3 dB bandwidth of a 32 μm diameter device is 7 GHz. This work proves that InGaAs buffer layers grown by solid source MBE are promising candidates for GaAs-based long wavelength devices.

Electroluminescence from Multilayered Diamond/CeF3/SiO2 Films

We report a thin film electroluminescent device with a three-layer structure （diamond/CeF3/SiO2 films）, which has a luminance of 1.5 cd/m^2 at dc voltage 215 V. The electroluminescence spectrum at room temperature shows that the main peaks locate at 527 and 593nm, which are attributed to isolated emission centers of Ce^3＋ ions.

Numerical Simulations of Backward-to-Forward Leaky-Wave Antenna with Composite Right/Left-Handed Coplanar Waveguide

A composite right/left-handed （CRLH） coplanar waveguide （CPW） structure and its leaky-wave antenna （LWA） with continuous backward-to-forward scanning applications are proposed. The structure of the CRLH transmission line （TL） is composed of split-ring resonators （SRRs） for left-handed （LH） series capacitance and short-circuited stubs connected between the CPW central signal line and the ground for LH shunt inductance, while the unavoidable right-handed （RH） parasitic effects series inductance and shunt capacitance are generated by wave propagation through the host transmission line. The dispersion relations are calculated and compared with the equivalent circuit model method and 3D full-wave simulations, which can be used to determine the physical dimensions of the CRLH-CPW, such as in the balanced CRLH-TL case. As a main example, a CRLH-CPW-LWA operating from 1.67 GHz to 1.80 GHz with the dispersion characteristics of the balanced CRLH-TL case shows continuous leakage frequency band （fast wave region） from LH （phase constant β 〈0, .67〈f〈1.74 GHz） to RH （β〉0, 1.74〈f〈1.80 GHz） state through the transition frequency point （β=0, f=1.74 GHz）, whereas conventional LWAs operated in RH state only provide forward scanning capabilities （β〉0）.

Response of structural and magnetic properties of ultra-thin FeCo–V foils to high-energy beam welding processes

Microstructural evolutions and grain-boundary-character distribution during high-energy-beam welding of ultra-thin Fe Co-V foils were studied. Detailed data about the boundaries, coincidence site lattice（CSL） relationships, grain sizes, and microstructural features were acquired from electron-backscatter diffraction（EBSD） maps. Moreover, the evolution of the magnetic properties during high-energy-beam welding was studied using vibrating sample magnetometry（VSM）. The fraction of low-angle boundaries was observed to increase in the fusion zones of both electron- and laser-beam-welded foils. The results showed that the fractions of low-Σ CSL boundaries（particularly twin boundaries, Σ3） in the fusion zones of the welded foils are higher than those in the base metal. Because the strain rates produced during high-energy-beam welding are very high（because of the extremely high cooling rate）, grain deformation by a slip mechanism is limited; therefore, deformation by grain twinning is dominant. VSM analysis showed that the magnetic properties of the welded foils, i.e., their remanence, coercive force, and energy product, changed significantly. The formation of large grains with preferred orientation parallel to the easy axis of magnetization was the main reason for the diminished magnetic properties.

Effect of In Composition on Two-Dimensional Electron Gas in Wurtzite AlGaN/InGaN Heterostructures

The effect of In composition on two-dimensional electron gas in wurtzite AlGaN/InGaN heterostructures is theoretically investigated. The sheet carrier density is shown to increase nearly linearly with In mole fraction x, due to the increase in the polarization charge at the AlGaN/InGaN interface. The electron sheet density is enhanced with the doping in the AlGaN layer. The sheet carrier density is as high as 3.7×1013 cm^-2 at the donor density of 10×1018 cm^-3 for the HEMT structure with x=0.3. The contribution of additional donor density on the electron sheet density is nearly independent of the In mole fraction.

Magnetic Phase Transition and Magnetic Entropy Change in La_(0.8)Pr_(0.2)Fe_(11.4)Si_(1.6) Compound

The magnetic properties and the phase transformation of the partial substitution of Pr for La in LaFe11.4Si1.6 have been investigated by the means of X-ray diffraction (XRD) and vibrating sample magnetic (VSM). The results indicated that the single phase NaZn13-type cubic structure is stabilized for the compound La0.8Pr0.2Fe11.4Si1.6 and large values of the isothermal magnetic entropy change SM around the curie temperature TC～194 K in relative low magnetic fields. The maximum value︱SM︱max～37.07 J/kg·K-1 under a field of 1.5 T. Such large MCEs are attributed to the sharp change of the magnetization at the Curie temperature, the field-induced IEM transition and a strong temperature dependence of the critical field BC.

First-principle investigation on perovskite La_(1-x)Eu_xGaO_3

The pseudopotential method has been used to investigate the structural, electronic and magnetic properties of La1-xEuxGaO3 （x = 0, 0.25, 0.5, 0.75, and 1） within the scheme of generalized gradient approximation. The spin-polarized calculations demonstrate that the ground state is an antiferromagnetic insulator for x ≤ 0.5, while it is ferromagnetic halfmetal at x 〉 0.5. The substitutions of magnetic Eu ions for non-magnetic La ions produce and strength spin polarization, which forcefully urges the system from the insulator to the half metal. Meanwhile, Eu doping strengthens a stoner mechanism for ferromagnetism of La1-xEuxGaO3 （x = 0.75 and 1）, which may lead to a rapid increasing in the total magnetic moment and therefore, antiferromagnetic-ferromagnetic transition happens.