Ab initio determination of atomic structure and energy of surface states of bare and hydrogen covered GaN (0001) surface — Existence of the Surface States Stark Effect (SSSE)

Density Functional Theory (DFT) calculations indicate that energetically stable structure of clean GaN(0001) surface posses (2 × 1) reconstruction, having every second row of Ga located near plane of N atoms, that gives rise to Ga-related dispersionless surface electronic state, already identified by angle resolved photoelectron spectroscopy (ARPES) measurements [S.S. Dhesi et al. Phys. Rev. B 56 (1997) 10271, L. Plucinski et al. Surf. Sci 507-10 (2002) 223, S. M. Widstrand et al. Surf. Sci. 584 (2005) 169]. The energy reduction in reconstruction proceeds via change of the hybridization of the occupied Ga surface states from sp³ to sp², transforming the empty states to p_z type. It is also shown that the electric subsurface field, modeled in new slab model which allows to simulate electric fields at the semiconductor surfaces [P. Kempisty et al., J. Appl. Phys. 106 (2009) 054901], strongly affects the energy of electronic states of GaN(0001) surfaces. The change of the field may shift the energy of surface states of bare and hydrogen covered GaN(0001) surface, by several eV with respect to the band states. The phenomenon, denoted as Surface States Stark Effect (SSSE), explains various band bending values, measured at differently doped n-type GaN(0001) surfaces. It is shown also that, for the adsorbate density up to one H atom for each Ga surface atom i.e. 1 monolayer coverage (1 ML), the hydrogen adatoms are located at the on-top positions, i.e. directly above Ga atoms. For these adsorbate densities, the H-related quantum surface state is located slightly below the valence band maximum (VBM) in the case of p-type GaN surface. For n-type GaN, the H-related surface state is located deeply in the valence band, about 2 eV below VBM. For higher, 1.25 ML hydrogen coverage, the two H adatoms create either surface attached H₂ ad-molecule (energetically stable) or triple bridge configuration is created (metastable). The H₂ ad-molecule is weekly attached to the surface, having the desorption energy barrier equal to 0.16 eV. For 1.25 ML coverage the DFT results were obtained for p-type GaN only. They show that in the ad-molecule case, a new surface electronic state arises which is located about 6.7 eV below VBM. In the case of the bridge configuration, the bridge related surface state is located closely to the conduction band minimum (CBM).     

Levitation performance of the magnetized bulk high-Tc superconducting magnet with different trapped fields

To a high-T_c superconducting (HTS) maglev system which needs large levitation force density, the magnetized bulk high-T_c superconductor (HTSC) magnet is a good candidate because it can supply additional repulsive or attractive force above a permanent magnet guideway (PMG). Because the induced supercurrent within a magnetized bulk HTSC is the key parameter for the levitation performance, and it is sensitive to the magnetizing process and field, so the magnetized bulk HTSC magnets with different magnetizing processes had various levitation performances, not only the force magnitude, but also its force relaxation characteristics. Furthermore, the distribution and configuration of the induced supercurrent are also important factor to decide the levitation performance, especially the force relaxation characteristics. This article experimentally investigates the influences of different magnetizing processes and trapped fields on the levitation performance of a magnetized bulk HTSC magnet with smaller size than the magnetic inter-pole distance of PMG, and the obtained results are qualitatively analyzed by the Critical State Model. The test results and analyses of this article are useful for the suitable choice and optimal design of magnetized bulk HTSC magnets.     

Preparation of solution-based YBCO films with BaSnO3 particles

The YBCO films with BaSnO₃ (BSO) particles were prepared on LAO (0 0 1) substrates by metal organic deposition using trifluoroacetates (TFA-MOD) via introducing SnCl₄ powders into the YBCO precursor solution. It was found that with the increase of the SnCl₄ contents, the slower decomposition and higher temperature for nucleation during the reaction were requested compared to that of pure YBCO film. The YBCO films with different contents of Sn with dense surface and well c-alignment were obtained under optimized heat treatment, and the BaSnO₃ phases were detected by XRD analysis. Litter effect of BSO particles on the T_c and J_c values of YBCO films was found. All YBCO films with BSO particles had T_c values over 90 K and J_c values over 1 MA/cm². A significant enhancement of J_c was observed for YBCO films with BSO particles compared to that of pure YBCO film by the field dependence of J_c values. The best property was obtained for YBCO film with 6 mol.% Sn at 77 K under magnetic field. The results showed that the J_c value of YBCO film with 6 mol.% Sn was enhanced by a factor of 2 in 2 T, and over a factor of 10 beyond 4 T compared to that of pure YBCO film.     

A possible proton pygmy resonance in 17Ne

The low-lying electric dipole strengths in proton-rich nuclei ¹⁷F and ¹⁷Ne, which can be produced at HIRFL-CSR in Lanzhou, are investigated. In the framework of the covariant density functional theory the self-consistent relativistic Hartree Bogoliubov model and the relativistic quasiparticle random phase approximation with the NL3 parameter set and Gogny pairing interaction are adopted in the calculations. A pronounced dipole peak appears below 10 MeV in ¹⁷Ne, but does not occur in ¹⁷F. The properties of this low-lying E1 excitation in ¹⁷Ne are studied, which may correspond to a proton pygmy resonance with different characteristics from those of giant dipole resonance.     

激光驻波场中钠原子沉积图样的理论研究

原子在近共振激光驻波场中受光的作用力汇聚沉积，形成以激光半波长为周期的光栅结构. 利用半经典模型对钠原子束在不饱和驻波场中的运动行为进行了理论研究，用数值方法模拟出在考虑横向温度、纵向速度和自由飞程后钠原子沉积的光栅结构，通过半高宽、对比度对最终沉积图样进行表征，分析了这些因素对沉积的影响，为正在开展的原子光刻实验提供了必要的理论依据. 关键词： 原子沉积 半经典模型 激光驻波场     

强流脉冲离子束辐照靶及其喷发的数值研究

利用拟合实测的TEMP Ⅱ型加速器磁绝缘二极管(MID)电压波形及其焦点附近束流密度曲线，建立了Gaussian分布模型，据此计算了与靶作用的离子的能量及数量，采用Monte Carlo(MC)方法计算了沉积在靶内的能量.并以此作为热源，与流体动力学(HD)模型相结合，对不同的靶状态采用相应的状态方程，模拟计算了靶内压力演化情况; 同时对烧蚀产生的等离子体采用理想气体状态方程, 结合HD方程组, 模拟计算了喷发过程中压力的空间演化过程. 关键词： 强流脉冲离子束 Gaussian模型 HD方程 数值研究     

轨道序和巡游性对尖晶石结构钒氧化物AV2O4 (A = Mn,Fe, Co) 物性影响的研究

在尖晶石钒基氧化物AV_2O_4中,因为自旋阻挫、轨道序、巡游性等独特的内禀属性间存在着相互合作和竞争,所以该体系常常表现出复杂而有趣的物理现象。通过对A位磁性离子的调控,我们详细研究该体系中不同物性的起源,比如磁相变与结构相变的不同起因,局域和巡游电子的交叉行为等等。我们以Mn_(1-x)Co_x V_2O_4和Fe_(1-x)Co_x V_2O_4体系为研究对象,通过变温X射线衍射、磁化率、比热和中子散射等测试手段,结合第一性原理计算,对其物性起源进行了详细的研究。我们发现:(i)在低Co2+离子掺杂时,体系受到局域V~(3+)离子以及A位Fe~(2+)离子的轨道序作用,往往会在磁有序附近伴随着结构相变的出现,以至于弱化体系中钒离子独立形成的四面体造成的几何阻挫。这也说明Co~(2+)离子低掺杂下,该体系有着强的自旋–晶格耦合;(ii)在高Co~(2+)离子掺杂时,由于巡游性的增强,轨道序的弱化,JAB交换相互作用增强,体系也表现出明显的磁各向同性。因此磁相变温度向更高的温度移动,而结构相变温度向低温移动甚至消失。     

铜纳米阵列高效电解水产氧催化剂的制备

本文报道了一种利用简单的两步牺牲模板法,在泡沫铜基底表面完成了三维氧化铜纳米晶阵列的生长. 氧化铜纳米晶阵列具有良好的导电性,稳定性,在碱性溶液中有着优秀的电解水产氧催化性能. 氧化铜纳米晶阵列催化水的电化学氧化只需400 mV的过电势即可达到100 mA/cm²的电流密度,与其它铜基电解水产氧催化剂以及贵金属IrO₂相比都有着明显的优势. 氧化铜纳米晶阵列在270 mA/cm²左右的工作电流下连续工作10 h依然可以保持良好的稳定性,是相同的工作电压下IrO₂工作电流的10倍(约25 mA/cm²).     

Identification and elimination of inductively coupled plasma-induced defects in AlxGa1 - xN/GaN heterostructures

By using temperature-dependent Hall,variable-frequency capacitance-voltage and cathodoluminescence (CL) measurements,the identification of inductively coupled plasma (ICP)-induced defect states around the Al x Ga 1-x N/GaN heterointerface and their elimination by subsequent annealing in Al x Ga 1-x N/GaN heterostructures are systematically investigated.The energy levels of interface states with activation energies in a range from 0.211 to 0.253 eV below the conduction band of GaN are observed.The interface state density after the ICP-etching process is as high as 2.75×10 12 cm 2 ·eV 1.The ICP-induced interface states could be reduced by two orders of magnitude by subsequent annealing in N 2 ambient.The CL studies indicate that the ICP-induced defects should be Ga-vacancy related.     

Growth of gem-grade nitrogen-doped diamond crystals heavily doped with the addition of Ba（N3）2

Additive Ba(N 3) 2 as a source of nitrogen is heavily doped into the graphite-Fe-based alloy system to grow nitrogendoped diamond crystals under a relatively high pressure (about 6.0 GPa) by employing the temperature gradient method.Gem-grade diamond crystal with a size of around 5 mm and a nitrogen concentration of about 1173 ppm is successfully synthesised for the first time under high pressure and high temperature in a China-type cubic anvil highpressure apparatus.The growth habit of diamond crystal under the environment with high degree of nitrogen doping is investigated.It is found that the morphologies of heavily nitrogen-doped diamond crystals are all of octahedral shape dominated by {111} facets.The effects of temperature and duration on nitrogen concentration and form are explored by infrared absorption spectra.The results indicate that nitrogen impurity is present in diamond predominantly in the dispersed form accompanied by aggregated form,and the aggregated nitrogen concentration in diamond increases with temperature and duration.In addition,it is indicated that nitrogen donors are more easily incorporated into growing crystals at higher temperature.Strains in nitrogen-doped diamond crystal are characterized by micro-Raman spectroscopy.Measurement results demonstrate that the undoped diamond crystals exhibit the compressive stress,whereas diamond crystals heavily doped with the addition of Ba(N 3) 2 display the tensile stress.