在鞍点近似下，求得了系统的电子态密度和一些低温热力学量。
The electronic density of states (DOS) of the system as well as low temperature thermodynamic quantities are obtained under the saddle point approximation.
本文把固体物理学中的电子态密度概念推广到分子晶体的电子结构研究。
The concept of electronic density of states in Solid state Physics has been extended to study of electronic structure of molecular crystal.
通过对这些合金化元素价电子态密度图的分析，得到了比较合理的解释。
From above results, a reasonable explanation has been given on the analysis basis of the states density of valence electrons of these 3d TM elements in NiAl.
讨论了锂嵌入时的体积变化、能带结构、电子态密度以及电荷分布等性质。
The changes of volume, band structures, electronic density of states and charge density contour plots for lithium intercalation in InSb are also discussed.
数值结果表明：随着温度的升高，单电子态密度所呈现的库仑能隙逐渐消失；
Numerical results clearly show that the Coulomb gap in the single-electron density of states is filled gradually up as the temperature increases.
计算了二维无序系统的电子态密度、迁移率边界、局域化临界点以及直流电导率。
The local density of states (LDOS), the mobility edge, the localization critical value and the DE conductivity for two-dimensional disorder systems are calculated.
你们可以看到两个轨道，靠在一起相长叠加，这就是为什么中间的电子态密度增加了。
The reason that there is increased electron density here is you can see that these two orbitals come together and constructively interfere.
用量子化学计算方法计算了样品的电子态密度。并将计算结果与XPS测试结果作比较。
The density of state is calculated by the calculating method of quantum chemistry, and the result of calculation is compared with the result of XPS.
讨论了各种靶激光等离子体的电子温度、密度及离化态分布的特点并与理论计算的结果进行了初步的比较。
The ionization state distributions of different targets are also discussed and compared with the theoretical calculated results for a simple model.
得到了它的电子结构，包括分子丛轨道能量本征值谱、态密度、电荷转移等等结果。
It's electronic structure, including spectrum of the ground state valence levels, density of states, and the charge transfer between adsorbate and substrate, is obtained.
利用负本征值理论的态密度计算方法，研究了准一维双链无序系统的电子结构。
The electronic structure of quasi one dimensional disordered system is studied by the computation of the density of electronic states with the help of the negative eigenvalue theory.
在此基础上计算了化合物的能带结构和电子能态密度。
The energy bands and density of states were calculated using the VASP(Vienna ab-initio simulation package) program.
结果显示叠加态时的概率密度随着电子-声子耦合强度的增加而增大，随着量子点受限长度的减小而增大。
The results indicate that the electron probability density increases with increasing the electron-LO phonon strong coupling and decreasing the confinement length.
在忽略卷曲效应的情形下，计算（6，0）管的电子能量、群速及能态密度三个参量，然后利用这些参量推算重要热学量电子比热客．结果表明；
Without considering curvature effect, we study the contribution of the electronic heat capacity, group velocity and density of states of(6,0)Single-walled carbon nanotubes.
首先，讨论任意两个多电子-正电子态构成的叠加态的负能密度。
Firstly, we will examine the negative energy densities for states that are the superposition of two multi-electron-positron states.
分析讨论了晶体结构，电子能带，态密度和光学性质与掺杂元素种类和掺杂量之间的关系。
The electronic bands, density of states and optical properties are obtained accordingly, and the doping-effects on the electrical and optical properties also are analysed.
采用TNP，DNP和DND这三种基组所得的能级和态密度可用于分析光吸收，光电子发射等实验数据。
The energy levels calculated with the TNP, DNP and DND basis sets can play important roles in analyzing light absorption and photoemission experiments.
发现在高电子密度下电子会向量子限制较弱的退局域态转移。同时还经由热电子隧穿而跃迁到表面态。
It is found that the electrons may be transferred into delocalized states with high energy and transited to surface states through hot electron tunneling under high electron concentration.
在此基础上计算了化合物的能带结构和电子能态密度。
The densities of accessible final states for calculations of multi—step compound reactions are derived.
在此基础上计算了化合物的能带结构和电子能态密度。
The band structure, energy gap, the density of states and the partial density of states in the case.
在此基础上计算了化合物的能带结构和电子能态密度。
The band structure, energy gap, the density of states and the partial density of states in the case.
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