The elastic,electronic, and optical properties of PtSi and PtGe compounds

The structural, mechanical, electronic and optical properties of orthorhombic PtSi and PtGe were investigated using norm-conserving pseudopotentials within the local density approximation in the frame of density functional theory. The calculated lattice parameters and bulk modulus for PtSi and PtGe have been compared with the experimental and theoretical values. The second-order elastic constants were calculated, and the other related quantities such as the Young's modulus, shear modulus, Poisson's ratio, anisotropy factor, sound velocities and Debye temperature have also been estimated. The linear photon-energy dependent dielectric functions and some optical properties such as the energy-loss function, the effective number of valance electrons and the effective optical dielectric constant were calculated. Our structural estimation and some other results are in agreement with the available experimental and theoretical data.     

SPECTROSCOPIC PROPERTIES AND ELECTRONIC STRUCTURE OF [CuCl(L-PROLINATO)(H2O)]

ABSTRACT

[CuCl(L-Prolinato)(H₂O)] was prepared. Its electronic absorption spectrum and photoacoustic spectrum were recorded at the room temperature. A semi-empirical method of ligand-field-theory PLFT was utilized to calculate the d-d transition energy. According to the results, the spectrum was explained satisfactorily.     

单轴应变对氮化铟电子结构及光学性质的影响

采用密度泛函理论框架下的第一性原理平面波赝势方法,计算单轴应变下闪锌矿氮化铟的电子结构及光学性质.结果表明：施加应变会使带隙变窄.对于拉应变,随着应变增大带隙减小程度增大;对于压应变,随应变增大带隙减小程度减弱;且拉、压应变对带隙调控都是线性的.在能量区间4 eV~12 eV范围内施加应变时,氮化铟的吸收光谱发生红移,随拉应变程度增加,吸收光谱的红移进一步加大;随压应变增加,吸收光谱红移减弱;在该范围内,氮化铟的折射率、反射率随拉应变的增大而增加,随压应变增加减小;施加拉应变时能量损失函数峰值增大,施加压应变后能量损失函数峰值减小.通过施加单轴应变能有效调节氮化铟材料的电结构及光学性质.     

First-principle study on optical properties of N-La-codoped anatase TiO

The electronic structures, deformation charge density, dipole moment, and optical properties of N-La-codoped anatase titanium dioxide (TiO2) are studied using the plane-wave ultrasoft pseudopotential method based on the density functional theory (DFT). The optical properties of two-ion-doped TiO2 are analyzed via electronic structures, deformation charge density, and dipole moment. For the model of N-La-doped TiO2 , a smaller atom fraction of N and La atoms induces better optical properties. The absorption edges of two doped TiO2 models redshift to the visible-light region.     

第一性原理研究硫化镉高压相变及其电子结构与弹性性质

采用第一性原理研究了CdS的六方纤锌矿(WZ), 立方闪锌矿(ZB) 和岩盐矿(RS)相在高压条件下的相稳定性、 相变点、电子结构以及弹性性能.WZ相与RS 相可以在相应的压强范围内稳定存在, 而ZB相不能稳定存在.压强大于2.18 GPa时, WZ相向RS相发生金属化相变.WZ相中S原子电负性大于Cd, 且电负性差值小于1.7, CdS的WZ相为共价晶体.高压作用下, S原子半径被强烈压缩, 有效核电荷增加, 对层外电子吸引能力提高, 电负性急剧增大, 导致S与Cd的电负性差值大于1.7, CdS的RS相以离子晶体存在. WZ相的C₄₄随压强增加呈下降趋势, 导致WZ相力学不稳定, 并向RS相转变.当压强大于2.18 GPa时, RS相C₁₁, C₁₂随压强增加而增大, 并且C₄₄保持稳定, 说明RS相具有良好的高压稳定性与力学性能. 关键词： 第一性原理 相变 电子结构 弹性性质     

Distribution of selected monaural acoustical parameters in concert halls

Acoustical parameters calculated from impulse responses are often used to evaluate the characteristics of concert halls. Representative parameters are listed in the Annex of ISO 3382 and the methods of calculation and the minimum number of measurement positions are explained in detail. However, a method for selecting measurement positions is not discussed clearly, because there are wide variations in the characteristics of sound fields. This report provides basic data to solve this problem using spatial distribution characteristics of parameters in halls. Three large-scale measurement campaigns were conducted in which impulse responses were measured at 1427, 180, and 511 locations. Relatively large differences in the obtained parameters compared with well-known difference limens suggest that determining the distributions of parameter values is important. Contour maps are therefore used to display the distributions along with mean values.     

不同调光方式LED照射下的人体非视觉效应

分别采用模拟调光和PWM调光方式实现LED光调节。采用生理参数法,以在校大学生为研究对象,选择3种色温(3 000,5 600,6 500 K)LED光源,在3种照度(300,500,800 lx)水平下,对8名(5男,3女)受测者在实验前后的脉搏和瞳孔进行测量。选择同样3种色温LED光源,分别采用两种调光方式添加蓝光(464nm,20 lx)实现300 lx的照明环境,对12名(8男,4女)受测者在实验前后的脉搏和瞳孔进行测量。结果表明:两种调光方式实现的LED光环境对人体脉搏变化率和瞳孔收缩率的影响均没有显著性差异;在测试照明环境中添加蓝光,可引起人体脉搏变化率和瞳孔收缩率增大,峰值处分别增加约6%和9%。     

神经元电生理学等效电路模型及参数特性研究

从考虑神经元轴突朗飞结的电缆模型入手,根据脑磁图和电磁场理论的“场路一致性”原理,讨论了应该从著名的Hodgkin-Huxley一阶静态等效电路扩展为二阶动态电路的合理性和必要性,并通过具体的计算实例进一步研究电生理学材料参数膜电容C 和电感L的频率特性,实验结果表明,有髓神经元纤维轴向信号传递速度越快,其电容和电感值就越小.     

Transport and Coulomb drag for two interacting carbon nanotubes

We study nonlinear transport for two coupled one-dimensional quantum wires or carbon nanotubes described by Luttinger liquid theory. Transport properties are shown to crucially depend on the contact length L _c. For a special interaction strength, the problem can be solved analytically for arbitrary L _c. For point-like contacts and strong interactions, a qualitatively different picture compared to a Fermi liquid emerges, characterized by zero-bias anomalies and strong dependence on the applied cross voltage. In addition, pronounced Coulomb drag phenomena are important for extended contacts. Received 28 July 2000