电子态密度

激活过程促使La，O离子的价电子态密度增加，配位不饱和的La离子外层6s高能价电子易形成电子发射，即这一变化过程对热电子发射具有积极作用。

The density of state of valence electron of La and O ions increase during activation processes . The 6s higher energy valence electrons of La ions with unsaturated coordination number is easy to emit . It is clear that the processes is beneficial to thermionic emission .

超软赝势方法对V/TiO2薄膜电子态密度的计算

Ultra-soft Pseudopotentials Study of the Electronic Density of State of V-ions Implantation on TiO2 Films

讨论了K空位形成后电荷密度的重新分布、相应的电子态密度和能带结构等性质。

The properties of density of states and band structure on KDP with K vacancy were discussed .

La（2-X）SrxCuO4的局域电子态密度

Local Electronic Density of States of La_ ( 2-x ) Sr_xCuO_4

主要内容有：吸附能和吸附位置、CO分子吸附前后CO分子键长变化以及吸附前后CO电子态密度及分波态密度。

The main contents contain adsorption energy , adsorption position , change of CO molecular bond length , DOS and PDOS of CO molecular before and after adsorption .

于是，降低了表面电子态密度，改善了GaAs表面的电学和光学性能。

The passivation film results in a reduction of surfacer state density and improving both electronic and optical properties of GaAs surface .

电子态密度分析表明，Ni3d电子最活泼，因此在合金中Ni为活性位。

The analysis of electronic density of states showed that the d electrons of Ni atoms are the most active , hence Ni atoms are active sites .

通过分析电子态密度和电荷密度，发现Mg原子和Y原子之间形成了较强的共价键，这将增加合金强度。

Based on the analysis of the density of states , we found the covalent bonding exists between the Mg and Gd atoms which would enhance the strength of alloy .

用EHMO方法计算晶体电子态密度的一种改进

An Improvement on the LDOS of Crystal by EHMO Method

三元化合物SnMo6S8的超导转变温度与电子态密度

The superconducting transition temperature and the density of electron states of ternary compounds snmo_6s_8

以此为基础，采用以Bethe晶格为边界条件的原子集团格林函数理论，在紧束缚近似下，提出了计算N元无序材料的电子态密度方法。

The method to calculate the density of electronic states of disorder materials using extended Cluster-Bethe-Lattice Green function with a tight-binding Hamiltonian is present in detail .

电子态密度分析揭示出C原子的π电子和Ru的d电子存在杂化现象，这导致了电荷从金属转移向碳管。

The analysis of electronic density of states revealed hybridization between the n electrons from C and the d electrons from Ru , which results in charge transfer from metal to carbon .

我们在该截止动能下，计算了纤锌矿GaN的晶格常数、能带结构、电子态密度和介电函数等。

At this condition , we calculate the wurtzite GaN lattice constant , energy band structure , electronic density of states and dielectric function and so on .

Ga掺杂的ZnO表面吸附CO前后的电子态密度发生了显著的变化，费米能级进入导带。

Ga-doped ZnO surface occurrence a significant change in the electronic density of states before and after the adsorption of of the CO , and the Fermi level into the conduction band .

采用饱和的平板模型及半经验的紧束缚方法计算了吸附Ge原子的GaAs（110）表面在不同覆盖度情况下的电子态密度。

By semi-empirical TB method and saturated slab model , the electronic states on the GaAs ( 110 ) surface adsorbed by Ge atoms in different coverages have been calculated .

通过对能带结构和电子态密度的计算分析，发现AlN的能隙随外压力的增大而增宽。

The energy band structure and density of states under high pressure are analyzed and it is found that the band gaps are broadened with the increasing external pressure .

本文分析了表面效应对NbC，NbN的声子谱及电子态密度的影响。

The present paper has given an analysis of surface effect on the phonon spectrum and electronic state density of NbC , NbN .

计算了LaNi4Co的总体能量、电子态密度以及Mulliken布居电荷。

The calculations of total energy , electronic density of states and Mulliken population of LaNi_4Co were carried out .

通过第一性原理计算，系统地研究了Mn/GaAs（001）表面的各种再构和相应的局域电子态密度分布，以及表面上Mn的磁矩与各种再构间的对应关系。

First principles calculations have been used to study the various surface reconstructions , local density of states of surface atoms , and the local magnetic moments of the Mn constituents in Mn / GaAs ( 001 ) surface .

采用总体能量平面波赝势方法，并结合超软赝势技术，计算了金属La、Ni及合金LaNi5的总体能量、能带结构、电子态密度以及Mulliken布居值。

The calculations of total energy , energy band structure , electronic density of states and Mulliken population of LaNi_5 were performed by adopting the method of total energy combined with ultra-soft Pseudopotential technology .

用格林函数&重整化群方法数值计算了一维Fibonacci准晶在位模型和组合模型的平均局域电子态密度。

Using the Green 's function-renormalization group method , we study the average electronic local density of states of an one-dimensional Fibonacci chain numerically for both the on-site model and the combined model .

因此，它们的费密面的电子态密度也比纯Ti的高，这正是Ti-Pd系合金的超导转变温度Tc比纯Ti的有较大幅度提高的原因。

Therefore , the densities of states at Fermi surface for these alloys are higher than that of pure Ti , this is the reason why the alloys have much higher superconductive transition temperature Tc than pure Ti .

分别计算了闪锌矿结构，纤锌矿结构，岩盐结构和CsCl结构CdSe的能带、几何参数、电子态密度和内聚能。

The energy band , geometry parameters , density of states , and cohesive energy of CdSe with zinc blende structure , wurtzite structure , rock-salt structure , and CsCl structure are calculated , respectively .

因此，我们利用该方法，采用BICON-CEDiT程序包优化了聚对苯撑（PPP）及其系列2,5位烷氧基取代衍生物的几何结构，并计算了各自的一维能带结构和电子态密度图。

So the one-dimension band structures of [ poly ( para-phenylene ) ] ( PPP ) and its alkoxyl derivatives are calculated by the EHMO method ( BICON-CEDiT code ) .

从Pauli自旋的ESR强度可推算给定锂嵌碳样品的电子态密度曲线，并进而计算能带模型机理对该样品嵌锂容量的贡献。

From the ESR intensity of Pauli spins , the curve of the density of electronic states can be deduced for the carbon material studied and , in turn , the contribution of the band model mechanism to the lithium intercalation can be calculated for the given carbon sample .

碳纳米管在轴向磁场中的电子态密度

The Density of States of Nanotubes in Axial Magnetic Field

三维晶体非理想表面的电子态密度

Electron State Density on Non-Ideal Surface of Three-Dimensional Crystal

键环作用对四面体配位半导体的电子态密度的影响

Influence of Bond Rings on Electronic Densities of State in Tetrahedral Bonded Semiconductors

分子晶体的电子态密度计算与应用

Calculations of the electronic density of States and its applications for molecular crystals

有晶格畸变晶体的表面电子态密度

The surface density of states of deformed crystals