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.
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 densities of accessible final states for calculations of multi—step compound reactions are derived.
在严格考虑泡利不相容原理的前提下，我们导出了任意单粒子哈密顿量的多粒子、多空穴能态密度的精确的、一般的公式。
On the premise of considering Pauli exclusion principle strictly, we have obtained an exact general formula of multiparticle and multi-hole state densities for any single-particle Hamiltonian.
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.
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.
结果表明，-U中心的存在使激发谱“能隙”内出现很小值的态密度。
Results show that a small density of states due to the -U centers exists in the region of "energy gap".
从结合能、C O键长、轨道布居、态密度等方面比较了C与金属成键强度及CO分子被活化程度。
The chemisorption properties, including the length of CO bond, orbital population and density of states, are computed and analyzed respectively.
掺杂能激发电荷密度波，从而削弱了自旋密度波，最终不利于铁磁态的稳定。
Doping can excite a charge density wave weakening the spin density wave against the stability of the ferromagnetic state.
能隙对称性；自旋涨落；局域态密度。
利用VASP软件包可计算形成能、相图、电压和材料的晶体结构参数及态密度等。
The formation energy, phase diagram, voltage, crystal structural parameter and density of state can be calculated using VASP software package.
用该态模型解释了氮化物产生高密度表面态的原因和深表面能级与较浅的瞬态电流激活能间的矛盾。
This new two dimensional surface states model explains the origin of surface states and the contradiction between deep surface levels and the low activation energy of a transient current.
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.
然后，研究了在四维平直时空下三个单粒子态构成的量子态的负能密度。
Secondly, we investigate the energy density produced by a state vector which is the superposition of three single electron states in the Dirac field in the four-dimensional Minkowski spacetime.
用改进的PPP-CI方法计算染料分子的跃迁能和电荷密度，结果表明，茚苯胺染料的光退色速率与染料分子中某些原子上的电荷密度有关，单重态氧可能在光退色过程中起着重要作用。
The transition energies and charge densities of dye molecules are calculated by modify PPP-CI method. The results show that the photofading rates are closely related to the charge densities ons…
用改进的PPP-CI方法计算染料分子的跃迁能和电荷密度，结果表明，茚苯胺染料的光退色速率与染料分子中某些原子上的电荷密度有关，单重态氧可能在光退色过程中起着重要作用。
The transition energies and charge densities of dye molecules are calculated by modify PPP-CI method. The results show that the photofading rates are closely related to the charge densities ons…
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