Reconstruction control of magnetic properties during epitaxial growth of ferromagnetic Mn3-deltaGa on Wurtzite GaN(0001)

Binary ferromagnetic Mn(3-delta)Ga (1.2<3-delta< or =1.5) crystalline thin films have been epitaxially grown on wurtzite GaN(0001) surfaces using rf N-plasma molecular beam epitaxy. The film structure is face-centered tetragonal with CuAu type-I (L1(0)) ordering with (111) orientation. The in-plane epitaxial relationship to GaN is nearly ideal with [110](MnGa) parallel[1100](GaN) and [112](MnGa) parallel[1120](GaN). We observe magnetic anisotropy along both the in-plane and out-of-plane directions. The magnetic moments are found to depend on the Mn/(Mn+Ga) flux ratio and can be controlled by observation of the surface reconstruction during growth, which varies from 1x1 to 2x2 with increasing Mn stoichiometry.     

Microstructural study of MBE-grown ZnO film on GaN/sapphire (0001) substrate

Single crystalline ZnO film is grown on GaN/sapphire (0001) substrate by molecular beam epitaxy. Ga₂O₃ is introduced into the ZnO/GaN heterostructure intentionally by oxygen-plasma pre-exposure on the GaN surface prior to ZnO growth. The crystalline orientation and interfacial microstructure are characterized by X-ray diffraction and transmission electron microscopy. X-ray diffraction analysis shows strong c-axis preferred orientation of the ZnO film. Cross-sectional transmission electron microscope images reveal that an additional phase is formed at the interface of ZnO/GaN. Through a comparison of diffraction patterns, we confirm that the interface layer is monoclinic Ga₂O₃ and the main epitaxial relationship should be and .      

Comparative study of adsorption characteristics of Cs on the GaN （0001） and GaN （0001） surfaces

The adsorption characteristics of Cs on GaN （0001） and GaN （0001） surfaces with a coverage from 1/4 to 1 monolayer have been investigated using the density functional theory with a plane-wave uttrasoft pseudopotential method based on first-principles calculations. The results show that the most stable position of the Cs adatom on the GaN （0001） surface is at the N-bridge site for 1/4 monolayer coverage. As the coverage of Cs atoms at the N-bridge site is increased, the adsorption energy reduces. As the Cs atoms achieve saturation, the adsorption is no longer stable when the coverage is 3/4 monolayer. The work function achieves its minimum value when the Cs adatom coverage is 2/4 monolayer, and then rises with Cs atomic coverage. The most stable position of Cs adatoms on the GaN （000i） surface is at H3 site for 1/4 monolayer coverage. As the Cs atomic coverage at H3 site is increased, the adsorption energy reduces, and the adsorption is still stable when the Cs adatom coverage is 1 monolayer. The work function reduces persistently, and does not rise with the increase of Cs coverage.     

Cs/GaN(0001)吸附体系电子结构和光学性质研究

采用基于第一性原理的密度泛函理论平面波超软赝势方法计算了 1/4ML Cs原子吸附 (2 × 2) GaN(0001) 表面的吸附能、能带结构、电子态密度、电荷布居数、功函数和光学性质. 计算发现, 1/4ML Cs 原子在 GaN(0001) 表面最稳定吸附位为 N 桥位, 吸附后表面仍呈现为金属导电特性, Cs原子吸附GaN(0001)表面后主要与表面 Ga 原子发生作用, Cs6s 态电子向最表面 Ga 原子转移, 引起表面功函数下降. 研究光学性质发现, Cs 原子吸附 GaN(0001) 表面后, 介电函数虚部、吸收谱、反射谱向低能方向移动.     

p，n型掺杂剂与Mn共掺杂GaN的电磁性质

采用基于密度泛函理论的第一性原理平面波赝势法计算Mg,Zn,Si,O和Mn共掺GaN,分析比较共掺杂后的电子结构和磁学性质,并分别用平均场近似的海森伯模型和Zener理论估算共掺杂后体系的居里温度（T_C）.计算表明：共掺杂后体系均在能隙深处产生自旋极化杂质带,具有半金属性,能产生自旋注入.p型共掺杂（GaN：Mn-Mg＼Zn）后体系具有较GaN：Mn更稳定的FM态且能使T_C升高;而n型共掺杂（GaN：Mn-Si＼O）后体系FM态稳定性 关键词： Mg Zn Si O和Mn共掺GaN 第一性原理 T_C）')" href="#">居里温度（T_C）     

GaN(0001)表面的电子结构研究

报道了纤锌矿WZ(wurtzite)GaN(0001)表面的电子结构研究.采用全势线性缀加平面波方法计算得到了GaN分波态密度,与以前实验结果一致.讨论了Ga3d对GaN电子结构的影响.利用同步辐射角分辨光电子能谱技术研究了价带电子结构.通过改变光子能量的垂直出射谱勾画沿ΓA方向的体能带结构,与计算得到的能带结构符合得较好.根据沿ΓK和ΓM方向的非垂直出射谱,确定了两个表面态的能带色散 关键词： GaN 角分辨光电发射 全势线性缀加平面波 电子结构     

GaN(0001)表面电子结构和光学性质的第一性原理研究

采用基于第一性原理的密度泛函理论平面波超软赝势方法计算了(2×2)GaN(0001)清洁表面的能带结构、态密度、表面能、功函数和光学性质.发现弛豫后GaN(0001)表面的能带结构发生较大变化,表面呈现金属导电特性,导带底附近存在明显的表面态,在偶极矩的作用下表面电荷发生转移,Ga端面为正极性表面;计算获得了GaN(0001)表面的表面能和功函数分别为2.1J.m^-2和4.2eV;比较分析了GaN(0001)表面和体相GaN的光学性质,发现两者存在较大差异.     

Graphene on Ru(0001): a 25 x 25 supercell

The structure of a single layer of graphene on Ru(0001) has been studied using surface x-ray diffraction. A surprising superstructure containing 1250 carbon atoms has been determined, whereby 25 x 25 graphene unit cells lie on 23 x 23 unit cells of Ru. Each supercell contains 2 x 2 crystallographically inequivalent subcells caused by corrugation. Strong intensity oscillations in the superstructure rods demonstrate that the Ru substrate is also significantly corrugated down to several monolayers and that the bonding between graphene and Ru is strong and cannot be caused by van der Waals bonds. Charge transfer from the Ru substrate to the graphene expands and weakens the C-C bonds, which helps accommodate the in-plane tensile stress. The elucidation of this superstructure provides important information in the potential application of graphene as a template for nanocluster arrays.     

Strontium diffusion in Sr3−3x La2x □x(VO4)2 solid solutions

Layer-by-layer radiometric analysis in the temperature range 800–950 °C was used to measure the diffusion coefficients of ⁹⁰Sr, ⁴⁵Ca, ¹³³Ba radionuclides in Sr_3−3x La_2x □_x(VO₄)₂ (x=0,0.1,0.15,0.2,0.25) solid solutions. It was established that D _Ca ^* >D _Sr ^* >D _Ba ^* . An increase in the concentrations of vacancies (□) in the strontium sublattice leads to increased coefficients of diffusion of rare-earth metal cations. The activation energies for radionuclide diffusion were determined. It was shown that M²⁺ cations migrate via Sr(2) positions. Fiz. Tverd. Tela (St. Petersburg) 40, 223–226 (February 1998)     

Electric and magnetic properties of the perovskites Ba2(FeMo)O x (5.88 ≤ x 6.01)

The purpose of this work is to establish the relation between the magnetic, electric, and magnetotransport properties and the oxygen nonstoichiometry of the compounds Ba₂(FeMo)O _x (5.88 ≤ x ≤ 6.01). The investigations established the behavior of the magnetization, resistance, and magnetoresistance of samples in this series. It is shown that the behavior of the magnetization can be described by assuming that the iron ions become divalent (Fe³⁺→ Fe²⁺) as a result of the reduction of the samples and the molybdenum ions become hexavalent (Mo⁵⁺ → Mo₆₊) as a result the oxidation of the samples. It is established that there are two contributions to the magnetoresistance which arise as result of magnetic ordering of the intragranular interlayer and intergranular transfer of spin-polarized charge carriers. It is inferred that electric transport in samples of this series is determined by percolation processes between granules with metallic conductivity separated by a dielectric interlayers.     

Magnetic properties of multiferroics-semiconductors Eu(1-x)Ce(x)Mn2O5

Studies of magnetization, magnetoresistance, and magnetic oscillations in semiconductor-multiferroics Eu(1-x)Ce(x)Mn2O5 (x = 0.2-0.25) (ECMO) at temperatures ranging from 5 to 350 K in magnetic fields up to 6 T are presented. It is shown that phase separation and charge carrier self-organization in the crystals give rise to a layered superstructure perpendicular to the c axis. An effect of magnetic field cycling on the superstructure, magnetization, and magnetoresistance is demonstrated. X-ray diffraction studies of ECMO demonstrating the effect of magnetic field on the superstructure are presented. The de Haas-van Alphen magnetization oscillations in high magnetic fields and the temperature-induced magnetic oscillations in a fixed magnetic field are observed at low temperatures. Below 10 K the quantum corrections to magnetization due to the weak charge carrier localization in 2D superlattice layers occur. It is shown that at all the temperatures the Eu(1-x)Ce(x)Mn2O5 magnetic state is dictated by superparamagnetism of isolated ferromagnetic domains.     

TiO2分子在GaN(0001)表面吸附的理论研究

采用基于密度泛函理论的平面波超软赝势法,计算了TiO₂分子在GaN(0001)表面的吸附成键过程、吸附能量和吸附位置. 计算结果表明不同初始位置的TiO₂分子吸附后,Ti在fcc或hcp位置,两个O原子分别与表面两个Ga原子成键,Ga-O化学键表现出共价键特征,化学结合能达到7.932-7.943eV,O-O连线与GaN[1120]方向平行,与实验观测(100)[001] TiO₂//(0001)[1120]GaN一致. 通过动力学过程计算分析,TiO₂分子吸附过程经历了物理吸附、化学吸附与稳定态形成的过程,稳定吸附结构和优化结果一致. 关键词： GaN(0001)表面 2分子')" href="#">TiO₂分子 密度泛函理论 吸附     

Influence of exotic Mn on magnetic properties of YCo5.0-xMnxGa7.0 (0.05≤x ≤3.0)

The YCo_5.0-xMn_xGa_7.0 compounds crystallize with the ScFe₆Ga₆-type structure. The lattice of YCo_5.0-xMn_xGa_7.0 expands with the increase of the Mn content for 0.05≤x≤2.5, but the lattice of YCo_2.0Mn_3.0Ga_7.0 shrinks compared with YCo_2.5Mn_2.5Ga_7.0. The shrinkage of the lattice is attributed to the magnetostriction of YCo_2.0Mn_3.0Ga_7.0. The substitution of Mn for Co forms magnetic clusters in the antiferromagnetic matrix. The magnetic frustration results in the spin-glass-like behavior for 0.8≤x≤1.5 and the difference between zero-field-cooling (ZFC) and field-cooling (FC) magnetizations for x=2.0, 2.5, and 3.0. A stable long-range magnetic ordering appears among the Mn-centered magnetic clusters with the ordering temperature 110 K for x=2.0. The hump in the thermomagnetization of YCo_3.0Mn_2.0Ga_7.0 can be attributed to the competitive effects between the thermal fluctuation and the enhanced magnetic interaction. Both the hump and the bifurcation between the ZFC and the FC magnetizations of YCo_3.0Mn_2.0Ga_7.0 occur at lower temperatures as the applied field increases. On the two-step magnetization curve of YCo_3.0Mn_2.0Ga_7.0, the inflection point at 4000 Oe is due to the coercive field, and the magnetic moments in the clusters are tilted to the applied field above 4000 Oe. The magnetic ordering temperature is further increased to 210 K for x=2.5 and to 282 K for x=3.0. The spontaneous magnetization of YCo_2.0Mn_3.0Ga_7.0 is 0.575 μ_B/f.u. at 5 K with a canted magnetic structure. PACS 75.50.-y; 75.50.Ee; 75.20.Hr; 75.50.Lk; 75.30.Et     

Mossbauer study of ferrite systems Co x Mn1−x Fe2O4 and Ni x Mn1−x Fe2O4

Mössbauer spectra of Co _x Mn_1?x Fe₂O₄ and Ni _x Mn_1?x Fe₂O₄ ferrites withx values ranging from 0·1 to 0·8 in steps of 0·1 have been recorded at room temperature. All spectra exhibit well-defined Zeeman hyperfine patterns. It has been observed that hyperfine field at Fe³⁺ nucleus increases more rapidly by nickel substitution than by cobalt substitution. This has been explained in terms of exchange interactions and cation distribution in the spinels. Hyperfine fields, isomer shifts and quadrupole splittings have been determined.     

Structural properties of GaN(0001) epitaxial layers revealed by high resolution X-ray diffraction

High-resolution X-ray diffraction has been used to analyze GaN(0001) epitaxial layers on sapphire substrates. Several structural properties of GaN, including the lattice constants, strains, and dislocation densities are revealed by the technique of X-ray dffraction (XRD). Lattice constants calculated from the omega/2theta scan are c=0.5185 nm and a=0.3157 nm. Also, the in-plane strain is -1.003%, while out of the plane, the epitaxial film is almost relaxed. Several methods are used to deduce the mosaicity a...     

Electronic properties of (2 x 1) and c(4 x 2) domains on Ge(001) studied by scanning tunneling spectroscopy

The surface electronic structure of Ge(001) was studied by scanning tunneling spectroscopy. The measured surface densities of states unequivocally reveal the presence of a metallic state on the (2 x 1) domains, which is absent on the c(4 x 2) domains. This metallic state, so far observed only in integral measurements, is attributed to the flip-flopping dimers that constitute the (2 x 1) domains. Our data also reveal a set of previously unresolved surface states, in perfect agreement with published theoretical predictions.