Electronic Structures of Wurtzite GaN with Ga and N Vacancies

The electronic band structures of wurtzite GaN with Ga and N vacancy defects are investigated by means of the first-principles total energy calculations in the neutral charge state. Our results show that the band structures can be significantly modified by the Ga and N vacancies in the GaN samples. Generally, the width of the valence band is reduced and the band gap is enlarged. The defect-induced bands can be introduced in the band gap of GMV due to the Ga and N vacancies. Moreover, the GaN with high density of N vacancies becomes an indirect gap semiconductor. Three defect bands due to Ga vacancy defects are created within the band gap and near the top of the valence band. In contrast, the N vacancies introduce four defect bands within the band gap. One is in the vicinity of the top of the valence band, and the others are near the bottom of the conduction band. The physical origin of the defect bands and modification of the band structures due to the Ga and N vacancies are analysed in depth.     

An Analysis of Structural-Acoustic Coupling Band Gaps in a Fluid-Filled Periodic Pipe

A periodic pipe system composed of steel pipes and rubber hoses with the same inner radius is designed based on the theory of phononic crystals. Using the transfer matrix method, the band structure of the periodic pipe is calculated considering the structural-acoustic coupling. The results show that longitudinal vibration band gaps and acoustic band gaps can coexist in the fluid-filled periodic pipe. The formation of the band gap mechanism is further analyzed. The band gaps are validated by the sound transmission loss and vibration-frequency response functions calculated using the finite element method. The effect of the damp on the band gap is analyzed by calculating the complex band structure. The periodic pipe system can be used not only in the field of vibration reduction but also for noise elimination.     

Characteristics of microwave filters based on microstrip photonic bandgap ring structures

We study the characteristics of microstrip ring exhibiting photonic band gap properties. Since the stop band is caused by the reflection of electromagnetic waves at the narrow gap introduced in the ring, the geometry of the ring can influence on the characteristics of stop band. The center frequency of the stop band is determined mainly by the outer ring radius when the line width of the circular ring is rather narrow. But it is determined mainly by the mean ring radius when the ring is not a circular form or the line width of circular ring is wide. The frequency range of the stop band can be varied by a reactive component mounted on the gap. The presence of capacitor (inductor) on the gap decreases (increases) the center frequency and the frequency range of the stop band. Moreover, the stop band can be widened by modifying the geometry of ring. These properties can be useful in the applications to the compact microwave circuits, tunable filters and microwave switches.     

Fe-N共掺杂锐钛矿相TiO2电子性质与光学性质的第一性原理研究

近年来,Fe和N掺杂锐钛矿相TiO2半导体在实验中发现许多优异性能,本文采用基于密度泛函理论的平面波超软赝势方法研究了纯锐钛矿相TiO2、Fe和N单掺杂及Fe和N共掺杂TiO2的能带结构、电荷布居、态密度和光学性质.分析发现:Fe掺杂引起杂质能带位于禁带中央,杂质能带最高点与导带相距大约0.6 eV而最低点与价带相距大约0.2 eV;N掺杂引起的杂质能带位于价带顶部附近. Fe和N共掺杂后杂质能带由两部分组成,位于价带顶上方0.62 eV和导带底下方0.22 eV处,其中一层杂质能带主要由N原子的2p轨道和Fe原子的3d轨道杂化形成,而另一条杂质能带主要由Fe原子的3d轨道形成,由于杂质能级的出现,使锐钛矿TiO2的禁带宽度变小.对光学性质分析发现:Fe和N共掺杂会使锐钛矿TiO2光学吸收带边红移,可见光区的光吸收系数明显增大,在低能区出现了新的吸收峰,对应能量为1.82 eV,与实验结果相符.     

SrTiO3中形成级联能级的理论分析

以Bi和Cu掺杂为例,通过基于密度泛函理论的电子结构的计算,分析了SrTiO₃体系中形成级联能级的可能性.结果表明,Bi掺杂和Cu掺杂都可以在SrTiO₃的禁带中引入杂质能带,Bi和Cu的共同掺杂可引入两条杂质能带.通过在两条杂质能带之间级联激发,价带顶的电子可以受激跃迁到导带底.采用无辐射跃迁的简单模型,分析指出电子通过级联激发从价带顶受激跃迁到导带底的概率远远高于直接从价带顶跃迁到导带底的概率.这种级联激发可以有效提高导带中的载流子浓度. 关键词： 级联能级 密度泛函 掺杂     

基于8～14μm带宽的谱带发射率的研究

针对红外测量中常用的8～14μm的带宽,依据前人的实验结果,计算了两种材料的谱带发射率,并且通过简单的实验,测量了几种材料的谱带发射率。实验和计算结果表明:谱带发射率与温度之间存在着某种函数关系。对于常用的带通辐射测温仪和热像仪,如果测量对象为非灰体,仍然把发射率值看作是一个常数,将会导致较大的测量误差。初步研究表明,对于非金属和真空中的金属,谱带发射率与温度近似存在线性关系。利用拟合出的谱带发射率与温度的函数关系式,可以作为辐射测温仪和热像仪的修正,不仅简化了计算,而且能够提高其测量精度。     

Stability of ferromagnetism in the Hubbard model on the kagome lattice

The Hubbard model on the kagome lattice has highly degenerate ground states (the flat lowest band) in the corresponding single-electron problem and exhibits the so-called flat-band ferromagnetism in the many-electron ground states as was found by Mielke [J. Phys. A 24, L73 (1991)]]. Here we study the model obtained by adding extra hopping terms to the above model. The lowest single-electron band becomes dispersive, and there is no band gap between the lowest band and the other band. We prove that, at half filling of the lowest band, the ground states of this perturbed model remain saturated ferromagnetic if the lowest band is nearly flat.     

In掺杂ZnO电子结构的第一性原理研究

采用第一性原理平面波超软赝势,计算了纤锌矿ZnO和不同掺杂量下In掺杂ZnO晶体的能带结构、态密度和分波态密度.计算表明,In的掺杂导致ZnO禁带宽度变窄.随着掺杂量的增大,In_xZn_1－xO的导带底和价带顶同时下降,但是导带底比价带顶下降得多,这导致了带隙的变窄.此外,In掺杂使晶胞晶格常数增大,这对带隙的变窄也有一定作用.     

稀土元素(La,Y)掺杂GaN的第一性原理计算

采用基于密度泛函理论的第一性原理赝势平面波方法,对稀土元素La,Y单掺杂和La和Y共掺杂GaN的晶格常数、电子结构及光学性质进行了计算与分析.计算结果表明:掺杂改变了GaN的能带结构,未掺杂和Y掺杂形成导带底和价带顶位于G点的直接带隙半导体,而La掺杂和La和Y共掺杂形成导带底位于G点,价带顶位于Q点的间接带隙半导体.可以通过掺杂元素来调制GaN的禁带宽度和带隙类型,掺杂均提高GaN在低能区的静态介电常数、反射率、折射率,使光子的跃迁强度增大,说明稀土元素La,Y掺杂可有效调制GaN的光电性质.     

Polarization of valence band holes in the (Ga,Mn)as diluted magnetic semiconductor

We report on direct measurements of the impurity band hole polarization in the diluted magnetic semiconductor (Ga,Mn)As. The polarization of impurity band holes in a magnetic field is strongly enhanced by antiferromagnetic exchange interaction with Mn ions. The temperature dependence of the hole polarization shows a strong increase of this polarization below the Curie temperature. We show that the ground state of the impurity band is formed by uniaxial stress split F=+/-1 states of antiferromagnetically coupled Mn ions (S=5/2) and valence band holes (J=3/2). The gap between the Mn acceptor related impurity band and the valence band is directly measured in a wide range of Mn content.     

Band gap control of phononic beam with negative capacitance piezoelectric shunt

Periodic arrays of negative capacitance shunted piezoelectric patches are employed to control the band gaps of phononic beams. The location and the extent of induced band gap depend on the mismatch in impedance generated by each patch. The total impedance mismatch is determined by the added mass and stiffness of each patch as well as the shunting electrical impedance. Therefore, the band gap of the shunted phononic beam can be actively tuned by appropriately selecting the value of negative capacitance. The control of the band gap of phononic beam with negative capacitive shunt is demonstrated numerically by employing transfer matrix method. The result reveals that using negative capacitive shunt to tune the band gap is effective.     

椭球三维液态声子晶体完全声波禁带研究

弹性波在声子晶体中传播时，会产生一定的频率禁带，声和振动在禁带中被禁止传播。本文将椭球散射体引入三维声子晶体中，采用平面波展开法计算了该系统的声波禁带结构。对于不同椭球半径的系统，其声波禁带的位置与大小有很大不同。结果表明：当晶格常数和填充率确定时，禁带受到椭球半径的影响；当确定椭球体的某一个半径和填充率时，第一禁带的最大值出现在另2个半径相等的情况下。     

M’型GdTaO4电子结构的第一性原理研究

运用基于密度泛函理论的赝势平面波方法计算了M’型GdTaO₄的电子结构.结果表明：M’型GdTaO₄价带顶主要由O-2p电子构成,导带底由Ta-5d的e轨道电子构成;当U_eff=8 eV时,自旋向上和自旋向下的Gd-4f电子分别局域于价带顶以下627 eV和导带底以上301 eV处;计算得到M’型GdTaO₄的折射率为224,与应用半经验的Gladstone-Dale关系得到的结果符合得很好. 关键词： M’型钽酸钆 第一性原理计算 能带 态密度     

Interplay of local resonances and Bragg band gaps in acoustic waveguides with periodic detuned resonators

This letter is concerned with acoustic wave propagation and transmission in acoustic waveguides with periodically grafted detuned Helmholtz resonators. The interplay of local resonances and Bragg band gaps in such periodic systems is examined. It is shown that, when the resonant frequencies of the resonators are tuned close to a Bragg band gap, the behavior of the Bragg band gap can be affected dramatically. Particularly, by introducing appropriately tuned resonators, the bandwidth of a Bragg band gap can be reduced to zero, leading to a very narrow pass band with great wave attenuation performance near both band edges. The band formation mechanisms of such periodic waveguides are further examined, providing explicit formulae to locate the band edge frequencies of all the band gaps, as well as the conditions to achieve very narrow pass bands in such periodic waveguides.     

（110）应变对立方相Ca2Si能带结构及光学性质的影响

采用第一性原理贋势平面波方法对(110)应变下立方相Ca2P0.25Si0.75的能带结构及光学性质进行模拟计算,全面分析了应变对Ca2P0.25Si0.75能带结构、光学性质的影响。计算结果表明：在92%~100%压应变范围内随着应变的逐渐增大导带向低能方向移动,价带向高能方向移动,带隙呈线性逐渐减小,但始终为直接带隙;在100%~102%张应变范围内随着应变的增加,带隙呈逐渐增大,应变达到102%直接带隙最大Eg=0.54378eV;在102%~104%应变范围内随着应变的增加,带隙逐渐减小;当应变大于104%带隙变为间接带隙且带隙随着应变增大而减小。施加应变Ca2P0.25Si0.75的介电常数、折射率均增大;施加压应变吸收系数增加,反射率减小;施加张应变吸收系数减小,反射率增加。综上所述,应变可以改变Ca2P0.25Si0.75的电子结构和光学常数,是调节Ca2P0.25Si0.75光电传输性能的有效手段。     

（110）应变对立方相Ca2Si能带结构及光学性质的影响

采用第一性原理贋势平面波方法对(110)应变下立方相Ca2P0.25Si0.75的能带结构及光学性质进行模拟计算,全面分析了应变对Ca2P0.25Si0.75能带结构、光学性质的影响。计算结果表明：在92%~100%压应变范围内随着应变的逐渐增大导带向低能方向移动,价带向高能方向移动,带隙呈线性逐渐减小,但始终为直接带隙;在100%~102%张应变范围内随着应变的增加,带隙呈逐渐增大,应变达到102%直接带隙最大Eg=0.54378eV;在102%~104%应变范围内随着应变的增加,带隙逐渐减小;当应变大于104%带隙变为间接带隙且带隙随着应变增大而减小。施加应变Ca2P0.25Si0.75的介电常数、折射率均增大;施加压应变吸收系数增加,反射率减小;施加张应变吸收系数减小,反射率增加。综上所述,应变可以改变Ca2P0.25Si0.75的电子结构和光学常数,是调节Ca2P0.25Si0.75光电传输性能的有效手段。     

Thermal properties of one-dimensional piezoelectric phononic crystal

By using the transfer matrix method, we theoretically studied the propagation of a longitudinal acoustic wave in a one-dimensional phononic crystal (PnC) that contains a piezoelectric material as a defect layer. A pass band can be generated and controlled in the middle of the band gap. The pass band position is tuned by applying an external electric field. The position of the pass band inside the band gap is tuned by the changing of temperature. We introduce a comparison between temperature effects on two piezoelectric materials, PZT-5H and 0.7 PMN-0.3PT inside a PnC structure. Moreover, the pass band is shifted towards high or low frequencies by temperature decrement or increment, respectively. The simulated results provide a valuable guidance for PnC applications such as acoustic switch and temperature sensor.     

非晶光子晶体中的光子局域化

利用多重散射方法计算并研究了二维光子晶体随着无序度变化的光子局域化.通过控制方形单元随机旋转角度以控制光子晶体的无序度.研究发现，随着无序度的增加光子通带的透过率逐渐降低，而光子禁带中的透过率逐渐上升，即无序导致的局域化逐渐由光子带边向光子禁带中心和光子通带的中心扩展.而且光子通带中的平均透过率随无序度的增加呈e指数下降. 关键词： 非晶 光子晶体 无序 光子局域     

循环平稳声场的声源定位研究

旋转机械产生的辐射声场具有循环平稳特性,传统的平面近场声全息技术无法准确反映其调制特性,往往在边频带上出现虚假的能量的分布. 采用循环谱密度取代功率谱密度作为重建物理量,则可准确提取循环平稳声场的调制和载波信息. 考虑到循环谱密度的计算量以及特征提取的准确性,提出了循环谱密度组合切片分析法,并分析了加性白噪声对重建的影响. 仿真分析及实验结果表明,此方法有较强的噪声抑制能力,全息重建的结果可准确反映声源的位置. 关键词： 循环平稳声场 近场声全息 噪声源定位     

正负折射率交替一维光子晶体窄带梳状滤波器

利用传输矩阵法计算了正负折射率交替一维光子晶体的带隙特性。结果表明这种光子晶体具有宽而平坦的禁带,窄而尖锐的通带。这种带隙特性是受到布拉格散射、法布里-珀罗谐振和n-=0禁带共同影响的结果,通带位置决定于法布里-珀罗谐振。在理论分析基础上设计出密集波分复用用窄带梳状滤波器,给出信道间隔为0.8nm的梳状滤波器的仿真结果。仿真结果表明这种梳状滤波器具有信道间隔窄、禁带平坦、通带极窄的特点。信道间隔可以通过改变一维光子晶体单元周期光学厚度调节。