对于平衡晶格常数、体模量、结合能和能带结构的计算结果与从头算赝势方法较接近；
The calculation results for the lattice constant, bulk modulus, cohesive and electronic band structure agree with that results of ah initio pseudpotential method.
用EHT紧束缚能带计算方法，研究了四元合金的电子结构。
The electronic structure of a quaternary alloy has been investigated using EHT band calculation method.
用密度泛函理论计算了氧分子物理吸附在半导体型单壁碳纳米管的束缚能，能带结构和吸收光谱。
The binding energy, energy band structure and optical properties of the oxygen physical adsorption on semiconducting single-wall carbon nanotube are studied by the density functional theory.
用时域有限差分方法计算了一组具有相似几何结构且包含理想金属材料的准分形光子晶体的能带。
The photonic band of a set of quasi_fractal photonic crystals, which have similar structure and include idealized metal, is computed by finite_difference time_domain method.
通过量子化学计算、亲固能计算以及能带结构分析等方法探讨了焦性没食子酸对硫化矿物的抑制机理。
The mechanism of pyrogallic acid depressing sulphide minerals has been discussed by means of HMO calculation, interaction energy and energy band structure.
本文中讨论的光子能带结构是由非常有效的矢量波多重散射方法计算，该方法可以精确地处理介电函数在界面附近的突变。
The photonic band structures are calculated by an efficient vector-wave multiple scattering method which can deal accurately with the sharp changes of dielectric functions near the interface.
计算了C60团簇的能带结构和电子几率密度。
The band structure and the electronic probability density of C60 cluster are calculated.
本文主要研究了碳纳米管的制备、纯化、结构的模拟以及能带和场发射计算问题。
The preparation, purification, structural simulation, energy band calculation and electron-emission calculation of carbon nanotubes are studied principally in this paper.
用EHMACC方法计算了酞菁铜本征态和碘掺杂态的能带结构。
The energy band structures of nickel phthalocyanine instrinctive state and iodine doped state were calculated by the EHMACC method.
应用微扰理论计算了双极化子和自由极化子的能带，以能带结构讨论了单重态和三重态双极化子的稳定性。
We have used the perturbation theory to calculate the energy bands of the bipolaron and the free-polaron, in order to investigate the stabilities of the singlet and the triplet bipolaron states.
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.
电子能带结构计算表明sc - C20为宽带隙(4.20eV)半导体型碳，并且随着压力升高带隙呈现增大的趋势，sc - C20带隙的大小及变化规律与金刚石相似。
Electronic band structure calculations show that sc-C20 is a semiconductor with wide band gap of 4.20 eV, and the gap increase with pressure, similar to that of diamond.
电子波干涉法是一种新的量子阱探测器能带结构计算方法，该方法是基于电子波在量子阱界面的反射和干涉效应提出的。
This method is based on the reflectance and interference effects of electron wave at interfaces between the wells and the barriers.
用紧束缚能带计算方法(EHT)研究了标题多元合金的能带及电子结构。
The electronic structure of a quaternary alloy has been investigated using EHT band calculation method.
并用近似方法计算了非理想堆积的能带结构。
The energy band structures of non-ideal stack structure were calculated approx.
本文基于局域密度泛函理论（LDF）和LMTO-ASA方法，计算了稳定的六角结构碳化钨和碳化钼的自洽能带结构，总态密度和分波态密度。
The self-consistent band structure, total and partial density of states for the stable compounds hcp-WC and MoC are calculated by the LMTO-ASA method based on Kohn-Sham's LDF 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 densities of accessible final states for calculations of multi—step compound reactions are derived.
在量子阱能带结构计算当中，带边不连续能量直接影响计算的结果，如果带边不连续能量计算不精确，就不能得到正确的能级位置。
The band offset directly affect the calculation results of the quantum well band structure. if the calculation of band offset does not accurate, we should not get right band edges.
同时计算了铬离子掺杂模型的能带结构，推断出铬掺杂砷化锗镉晶体能改变晶体的能带结构，降低红外吸收。
We also calculated the model of doping cr, which can change the energy band structure of CdGeAs2, the result is valuable for decreasing optical absorption.
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.
利用传输矩阵法计算了一维光子晶体的能带结构和光传输特性，重点讨论了介电常量的虚部为负值时对传输特性的影响。
The transfer matrix method is used to calculate the band structures of 1D crystals with complex dielectric constant, in this paper, The authors put emphasis on the case of negative imaginary part.
利用传输矩阵法计算了一维光子晶体的能带结构和光传输特性，重点讨论了介电常量的虚部为负值时对传输特性的影响。
The transfer matrix method is used to calculate the band structures of 1D crystals with complex dielectric constant, in this paper, The authors put emphasis on the case of negative imaginary part.
应用推荐