掺Ga对ZnO电子态密度和光学性质的影响

采用密度泛函理论下的第一性原理平面波赝势方法,研究了掺Ga对纤锌矿ZnO电子态密度和光学性质的影响.从晶体配位场理论分析了掺Ga前后ZnO的成键情况及态密度的变化.计算得到掺Ga后电子浓度为2.42×10²¹ cm^-3,ZnO的载流子浓度提高了10⁴倍.比较分析掺Ga前后ZnO的介电函数、复折射率、吸收光谱和反射光谱可得,ZnO光吸收边向高能端移动,光学带隙增大.在可见光区,ZnO光吸收系数与反射率减小,光透过率显著提高,使ZnO:Ga成为     

氧化钒晶体的半导体至金属相变的理论研究

本文利用第一性原理方法研究了金红石相和单斜相VO₂晶体的电子结构和热力学性质.在计算中采用局域密度近似结合Hubbard U模型(LDA+U)描述电子的局域强关联效应,同时也利用微扰密度泛函方法计算了两种相结构的声子谱.计算结果表明V原子3d电子轨道中x²-y²轨道能级分裂决定了VO₂晶体在不同相结构下的金属和绝缘体特性.零温状态方程计算揭示了在68 GPa时可以发生从单斜结构     

N掺杂SnO2材料光电性质的第一性原理研究

采用全电势线性缀加平面波(full potential linearized augmented plane wave method,简记为FP-LAPW)方法,基于密度泛函理论第一性原理计算分析N掺杂SnO₂材料,研究了在N替代O原子和N替代Sn原子情况下的电子态密度、电荷密度分布以及光学性质.研究表明N掺杂替代Sn较之N掺杂替代O原子的带隙要宽,都宽于SnO₂的本征带隙,且两种情况下N分别处于负氧化态和正氧化态,其介电函数谱也与带隙对应发生蓝移,从理论上指出     

降低水平压力梯度误差的方法比较

由于坐标变换的关系,σ坐标海洋模式在处理陡峭地形时会产生较大的水平压力梯度误差.为减少水平压力梯度误差,前人提出了一系列改进的方法,这些方法可分为减去平均密度法、平滑地形法、网格变换法和水平压力梯度计算方程变换法4类.水平压力梯度计算方程变换法又可分为密度雅克比法、高阶精度法、有限体积法和转换到z坐标下计算水平压力梯度法.利用POM模式模拟理想海山来比较标准密度雅克比法、线性插值到z坐标法、四阶精度插值法、三次方多项式拟合法和权重密度雅克比法在计算水平压力梯度中出现的误差.模式初始时垂向分成,水平均匀,外模时间步长为12 s,内模时间步长为360 s,计算时间为360 d.从最大流速误差的结果可以看出,标准密度雅克比法得到的最大流速误差为0.45 m/s左右;线性插值到z坐标法得到的最大流速误差达到0.7 m/s;四阶精度方法计算得到的最大流速误差为0.3 m/s;权重密度雅克比方法和三次方多项式拟合法计算得到的最大流速误差相差不大,都只有0.2 m/s左右.标准密度雅克比法计算得到的单位质量平均动能最大,为9×10-4 m2/s2;四阶精度方法和线性插值到z坐标方法计算得到的单位质量平均动能差不多,为3×10-4 m2/s2;三次方多项式拟合法计算得到的单位质量平均动能为1.9×10-4 m2/s2;权重密度雅克比方法计算得到的单位质量平均动能最小,仅为1×10-4 m2/s2.标准密度雅克比法的计算耗时最短,为294 min;与其相比,三次方多项式拟合法的计算耗时增加了5.9%;权重密度雅克比法的计算耗时增加了8.8%;四阶精度插值法的计算耗时增加了23.6%.线性插值到z坐标法的计算耗时最长,需要384.5 min,相对于标准密度雅克比法的计算耗时增加了30.6%.因此,综合最大流速误差、平均动能和计算耗时的结果可知,线性插值到z坐标法的计算结果相对较差,采用权重密度雅克比法能较好地降低水平压力梯度误差.     

Fe-Al金属间化合物抗腐蚀性能的密度泛函研究

应用BPW91/Lanl2dz/6-31g(d)方法深入研究Al原子掺杂Fen(n≤8)团簇的基态结构和稳定性,获得较为准确的几何信息.为了消除基组误差,在Lanl2dz/6-31g(d)混合基组优化结构的基础上,应用全电子基组(6-311 g(2d,2p)进行单点计算,获得的能量与该基组全优化结果一致.通过计算发现1个Al原子很难掺杂到铁团簇结构的中间,倾向于分布在铁簇的表面,并且它的掺杂也难以改变铁簇的主体结构.对Fen-1Al团簇进行稳定性分析,二级能量差分、HOMO-LUMO能隙以及垂直电离势都一致表明Fe3Al具有特殊的稳定性.而Fe3Al金属间化合物具有优异的抗氧化、抗硫化以及耐海水等腐蚀性能,很好地支持了作者的理论结果.因此,应用密度泛函方法获得的量化参数能从原子、分子角度反映Fe-Al合金的耐腐蚀性能.     

铒离子注入6H-SiC的横向离散研究

利用离子注入掺杂技术设计、制作半导体集成器件时,了解离子注入半导体材料的射程分布、射程离散和横向离散规律等是很重要的.用400 keV能量的铒(Er)离子分别与样品表面法线方向成0°,45°和 60°倾角注入碳化硅(6H-SiC)晶体中,利用卢瑟福背散射技术研究了剂量为5×10¹⁵ cm^-2 的400 keV Er离子注入6H-SiC晶体的横向离散.测出的实验值与TRIM98和SRIM 2006得到的理论模拟值进行了比较,发现实验值跟TRIM98和SRIM     

光子晶体光纤带隙及模场的一种综合模拟分析方法

提出直接由MATLAB读入光纤端面图实现复杂结构光子晶体光纤(PCF)模型的快速建立,并综合平面波法(PWM)和频域有限差分(FDFD)法,模拟分析带隙型光子晶体光纤(PBG-PCF)的带隙和模场分布.利用PWM计算得到了在PBG-PCF中传输的光波频率及模式有效折射率范围;基于FDFD法在给定波长及模式有效折射率范围情况下,模拟得到了PBG-PCF中可能存在的模场分布及其他特性.以市售的PBG-PCF为例,验证了数值模拟的正确性,随后系统地分析了结构参数(晶格结构、"原子"占有率、背景材料折射率及"原子     

阻挫三角反铁磁AgCrO2螺旋自旋序的第一性原理研究

基于密度泛函理论的广义梯度近似(GGA)和投影缀加波(PAW)方法,分别从共线和非共线磁性结构出发,研究了自旋阻挫三角反铁磁AgCrO₂的基态、磁性以及电子结构,从理论计算的角度给出了基态磁性结构.计算结果表明:AgCrO₂具有120°螺旋自旋序反铁磁基态,其自旋螺旋面平行于(110)面或(11 0)面;由于Cr离子间的自旋几何阻挫,导致沿晶体的a,b和a+b方向上均形成了螺旋自旋转动角为120°的相互平行的螺旋自旋链;     

NaAlH4 表面Ti催化空间构型和X射线吸收光谱:Car-Parrinello分子动力学和密度泛函理论研究

通过采用Car-Parrinello分子动力学方法对掺杂Ti前后的NaAlH₄(001)2×2×1超晶胞表面晶体在333 K(60 ℃)温度条件催化脱氢的空间构型做了理论研究,发现掺杂Ti的合金中AlH₄团的其中两个Al—H键长分别从约1.64 (1 =0.1 nm)增大至1.74和1.93 ,而未掺杂合金表面中AlH₄团的4个Al—H键长基本不变,这意味着掺杂Ti相对未掺杂的合金更易于放氢.但在模拟温度条件下并未发现Ti-Al成键趋     

一种胶体光子晶体修饰的光纤

设计了一种胶体光子晶体修饰的光纤. 采用恒温快速蒸发法直接在经切割刀处理后的光纤端面生长胶体晶体,再与另一根切割后的光纤在毛细玻璃管中完成对接,制备成胶体光子晶体修饰的光纤. 用扫描电子显微镜和光谱分析仪对样品的形貌、结构以及光学特性进行分析. 实验结果表明,粒径为640 nm、体积分数约为0.5%的SiO₂胶体微球溶液在60 ℃的情况下沉积,大约12 h后可得到质量较高的胶体光子晶体. 在SEM下,观察到端面的胶体晶体为面心立方(fcc)结构. 透射光谱证明,该结构在(111)面上     

Comparisons of ZnO codoped by group IIIA elements (Al, Ga, In) and N: a first-principle study

The electronic structures and effective masses of the N mono-doped and Al-N, Ga-N, In-N codoped ZnO system have been calculated by a first-principle method, and comparisons among different doping cases are made. According to the results, the impurity states in the codoping cases are more delocalised compared to the N mono-doping case, which means a better conductive behaviour can be obtained by codoping. Besides, compared to the Al-N and Ga-N codoping cases, the hole effective mass of In-N codoped system is much smaller, indicating the p-type conductivity can be more enhanced by In-N codoping.     

Structural, electronic and optical properties of orthorhombic distorted perovskite TbMnO3

This paper calculates the structural parameters, electronic and optical properties of orthorhombic distorted perovskite-type TbMnO₃ by first principles using density functional theory within the generalised gradient approximation. The calculated equilibrium lattice constants are in a reasonable agreement with theoretical and experimental data. The energy band structure, density of states and partial density of states of elements are obtained. Band structures show that TbMnO₃ is an indirect band gap between the O 2p states and Mn 3d states, and the band gap is of 0.48 eV agreeing with experimental result. Furthermore, the optical properties, including the dielectric function, absorption coefficient, optical reflectivity, refractive index and energy loss spectrum are calculated and analysed, showing that the TbMnO₃ is a promising dielectric material.     

Solving nonlinear master equation describing quantum damping by virtue of the entangled state representation

This paper solves the newly constructed nonlinear master equation drho /d t =kappa [ 2fleft( Nright) arho (1/fleft( N-1right) )% a^# -a^# arho -rho a^# a] , where f(N) is an operator-valued function of N=a^# a, for describing amplitude damping channel, and derives the infinite operator sum representation of quasi-Kraus operators for the density operator. It also shows that in this nonlinear process the initial pure number state density operator will evolve into the binomial field (a mixed state) when fleft( Nright) =1/sqrtN+1.     

The density functional calculations on the structural and electronic properties of the endohedral fullerene dimer (N2@C60)2

The generalised gradient approximation based on density functional theory is used to study the structural and electronic properties of the endohedral fullerene dimer (N₂@C₆₀)₂. Four N atoms sit at the cage centres in the form of two N_2 molecules. The density of states and Mulliken charge analysis explore that the energy levels from -6 to -10 eV are mainly influenced by the N₂ molecules.     

Safety-enhanced, high-rate, nonmagnetic lithium D-size cells foroceanographic and naval use

Tests were conducted to determine the performance and safety characteristics of specially designed, nonmagnetic Li/BrCl in SOCl₂ (Li/BCX) and Li/Cl₂ in SO₂Cl₂ (Li/CSC) battery cells. Discharge tests showed that D-size battery cells yield energy densities of 1.07 Wh/cc³ at currents of 0.17 A. The combination of high energy density and nonmagnetic properties allows smaller, lighter battery packs to be placed in close proximity to guidance systems without magnetic interference to the navigational systems. The safety testing results indicate that these systems possess explosion resistance and other characteristics necessary for a variety of applications     

Brillouin scattering study on elastic and piezoelectric properties of laser irradiated ZnO single crystals

Brillouin light scattering technique can be successfully used to determine the whole set of elastic and piezoelectric constants of a ZnO single crystal irradiated by different laser energy densities, into a micron range (radiation layer thickness). It is found that the scattering intensity, the linewidth and the Brillouin scattering shift of acoustic phonons are all strongly dependent on laser energy density. Based on the sound propagation equations and these results, the directional dependences of the compressional and shear moduli of the irradiated ZnO sample in the (001) plane are investigated. It is found that under an appropriate laser condition, 248 nm KrF excimer laser irradiation can significantly improve the surface quality and increase the elastic properties of ZnO single crystal. This procedure has potential applications in the fabrication of ZnO-based surface acoustic wave and optic-electronic devices.     

He原子掺杂铝材料的第一性原理研究

采用基于第一性原理的平面波超软赝势方法,结合广义梯度近似(GGA),计算了铝及铝晶胞间隙位置掺入He原子后体系的几何结构、电子结构、总体能量和电荷布居值.计算结果表明:随着氦在金属铝中逐渐形成,铝晶胞体系会发生晶格畸变,但总的趋势是He在铝体系的八面体位置的晶格畸变小于其在四面体位置的晶格畸变.He在铝晶胞八面体和四面体间隙的杂质形成能分别为1.3367 eV和2.4411 eV.由此可知,He在铝晶胞中最稳定位置是八面体间隙位置.同时,文中还从原子尺度层面分析了He原子在铝晶胞中的占位及其键合性质,讨论