太赫兹辐射场下的石墨烯光生载流子和光子发射

通过半经典的玻尔兹曼平衡方程理论研究了太赫兹辐射场下的石墨烯光生载流子和光子发射.研究得到了太赫兹辐射场下石墨烯的光生载流子浓度和光子发生率的解析公式.研究发现,掺杂电子浓度越小,或者温度越低,光生载流子浓度越大;掺杂电子浓度越大,或者温度越低,石墨烯的光子发射率越大.通过改变门电压或温度,可以有效地调控石墨烯光生载流子浓度和光子发射概率.理论研究结果和解析表达式对发展以石墨烯为基础的新型太赫兹光电器件具有重要的参考价值.     

New Infrared Properties of the Tetragonal CaTiO3

First-principle calculations are performed to study the infrared optical and electronic properties of the tetragonal CaTiO3. We find that dielectric function and reflectivity exhibit a new single-peak infrared spectrum. It is shown that strong orbital hybridization can form the dipole distribution of covalent bonds (Ti-O1 and Ti-O2)and can result in anomalous optical behaviour. The tetragonal structure that determines the dipole configuration and leads to the optical dipole-dipole transition forbidden is therefore realized to be vital to cause such optical phenomena with the insulator feature.     

First-Principles Study of Electronic and Optical Properties of Y1-xCaxTiO3 （x=0, 0.25, 0.5, 0.75）

The full potential linearized augmented plane wave （FP-LAPW） method with the generalized gradient approximation （GGA） is applied to study the electronic and optical properties of perovskite-type compounds Y1-xCaxTiO3. The lattice parameters, magnetic moment, band structure, density of states and optical conductivity are obtained. The results show that the Ca ion plays an important role in the electronic properties and optical responses. Moreover, the optical properties including the dielectric function, absorption spectrum, extinction coefficient, energy-loss spectrum and refractive index are also discussed.     

Structural Stability and Elastic Properties of Wurtzite TIN under Hydrostatic Pressure

The structural stability and elastic properties of wurtzite thallium nitride （TIN） under hydrostatic pressure are studied for the first time by first-principles calculations. The enthalpy calculations predict that TIN undergoes a phase transition from the wurtzite structure to the rocksalt structure at 19.2 GPa with a volume collapse of 13.0%. Our calculated results also show that this nitride is ductile in nature and exhibits high elastic anisotropy. Our ground-state results are in good agreement with the data of other theoretical calculations.     

Structural, Electronic and Elastic Properties of Cubic Perovskites SrSnO3 and SrZrO3 under Hydrostatic Pressure Effect

Using the plane-wave pesudopotential （PWPP） method within the generalized gradient approximation （GGA＇）, we investigate the hydrostatic pressure induced effect on the structural, electronic and elastic properties of cubic perovskites SrSn03 and SrZr03. The pressure dependence of the lattice constants, some indirect and direct band gaps, the upper valence bandwidths, the elastic stiffness constants and the aggregate elastic moduli, as well as the Debye temperature are investigated. Our calculated ground-state results are in good agreement with the available experimental and theoretical data.     

Pressure-Induced Cubic-to-Hexagonal Phase Transition in Cu2O

Phase transition and band structure of Cu2O are systematically investigated by using the HSE06 range-separated hybrid functional. Cubic Cu2O under pressure transforms to the metastable hexagonal phase. Our further investigations reveal that the first-order phase transition is driven by the elastic and dynamical instabilities. Furthermore, the stable band gap of cubic phase is always direct and greatly enhanced by pressure, whereas the hexagonal phase shows the semi-metallic band structure.     

压电陶瓷压电系数测量的一种实验改进方法

针对压电陶瓷的压电系数实验测量中仪器调节的困难,通过放置一个三面箱体辅助仪器来改善对光路的调节,同时在给压电陶瓷施加电压的电路中接入电压报警器,有效控制施加在压电陶瓷上的电压大小,以此避免压电陶瓷的疲劳受损乃至被烧坏。     

Tunable anharmonicity versus high-performance thermoelectrics and permeation in multilayer (GaN)1-x(ZnO)x

Nonisovalent (GaN)$_{1-x}$(ZnO)$_x$ alloys are more technologically promising than their binary counterparts because of the abruptly reduced band gap. Unfortunately, the lack of two-dimensional (2D) configurations as well as complete stoichiometries hinders to further explore the thermal transport, thermoelectrics, and adsorption/permeation. We identify that multilayer (GaN)$_{1-x}$(ZnO)$_x$ stabilize as wurtzite-like $Pm$-(GaN)$_3$(ZnO)$_1$, $Pmc2_1$-(GaN)$_1$(ZnO)$_1$, $P3m1$-(GaN)$_1$(ZnO)$_2$, and haeckelite $C2/m$-(GaN)$_1$(ZnO)$_3$ via structural searches. $P3m1$-(GaN)$_1$(ZnO)$_2$ shares the excellent thermoelectrics with the figure of merit $ZT$ as high as 3.08 at 900 K for the p-type doping due to the ultralow lattice thermal conductivity, which mainly arises from the strong anharmonicity by the interlayer asymmetrical charge distributions. The $p$-$d$ coupling is prohibited from the group theory in $C2/m$-(GaN)$_1$(ZnO)$_3$, which thereby results in the anomalous band structure versus ZnO composition. To unveil the adsorption/permeation of H$^+$, Na$^+$, and OH$^-$ ions in $AA$-stacking configurations, the potential wells and barriers are explored from the Coulomb interaction and the ionic size. Our work is helpful in experimental fabrication of novel optoelectronic and thermoelectric devices by 2D (GaN)$_{1-x}$(ZnO)$_x$ alloys.     

Orbital Hybridization of the Ferroelectric Rb2Cd2 （SO4）3： Origin of Domain Walls

We perform first-principle calculations for the study of the orthorhombic Rb2Cd2 (SO4)3 structure. Electronic energy bands, total and partial densities of states are reported and analysed. It is found that oxygen atomic 2p electrons strongly hybridize with Rb/or Cd 4d and S 2p states, resulting in two-type ionic groups with weak couplings. It is shown that macroscopic domain walls originate from such weak-coupling ionic groups, arising at the cell boundaries. The asymmetric cation bonds (Rb-O and Cd-O) and the subsequent rotations of the S04 tetrahedra can lead to the driving force of the ferroelectric behaviour. The predicted pyroelectric current effects are observed experimentally in the ferroelectric phase.     

摆杆和摆杆座质量对复摆实验的影响

通过理论分析证明复摆实验装置中摆杆和摆杆座质量对实验的影响,指出在摆杆和摆杆座的质量不能忽略的情况下,由摆杆、摆杆座和摆锤组成的刚体并非固定刚体。针对现有的刚体系统重新设计实验方案,推导出利用该装置测量重力加速度的理论公式,实验结果证明该方案切实可行。