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P.N. D’yachkov 《Journal of Physics and Chemistry of Solids》2009,70(1):180-185
The effect of intrinsic defects and isoelectronic substitutional impurities on the electronic structure of boron-nitride (BN) nanotubes is investigated using a linearized augmented cylindrical wave method and the local density functional and muffin-tin approximations for the electron potential. In this method, the electronic spectrum of a system is governed by a free movement of electrons in the interatomic space between cylindrical barriers and by a scattering of electrons from the atomic centers. Nanotubes with extended defects of substitution NB of a boron atom by a nitrogen atom and, vice versa, nitrogen by boron BN with one defect per one, two, and three unit cells are considered. It is shown that the presence of such defects significantly affects the band structure of the BN nanotubes. A defect band π(B, N) is formed in the optical gap, which reduces the width of the gap. The presence of impurities also affects the valence band: the widths of s, sp, and pπ bands change and the gap between s and sp bands is partially filled. A partial substitution of the N by P atoms leads to a decrease in the energy gap, to a separation of the Ds(P) band from the high-energy region of the s(B, N) band, as well as to the formation of the impurity Dπ(P) and Dπ*(P) bands, which form the valence-band top and conduction-band bottom in the doped system. The influence of partial substitution of N atoms by the As atom on the electronic structure of BN nanotubes is qualitatively similar to the case of phosphorus, but the optical gap becomes smaller. The optical gap of the BN tubule is virtually closed due to the effect of one Sb atom impurity per translational unit cell, in contrast to the weak indium-induced perturbation of the band structure of the BN nanotube. Introduction of the one In, Ga or Al atom per three unit cells of the (5, 5) BN nanotube results in 0.6 eV increase of the optical gap. The above effects can be detected by optical and photoelectron spectroscopy methods, as well as by measuring electrical properties of the pure and doped BN nanotubes. They can be used to design electronic devices based on BN nanotubes. 相似文献
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本文从周期性的Anderson晶格模型出发,考虑到局域电子与局域晶格形变的作用,对CeCu2Si2和UBe13的重费密子超导现象进行了理论研究。通过计算,得到了合理的超导转变温度Tc;给出了描述同位素效应大小的参数α<1/2,甚至等于零(在BCS理论中α=1/2),说明现在的理论给出的同位素效应比BCS理论小,甚至可以不存在同位素效应,这与重费密子超导的实验相符合;此外还给出了序参量随温度及态密度变化的关系曲线,由此可
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本文在Thomas-Fermi势能基础上,导出了全射程R的解析解:R=2/a[E1/2-A1(arctg(2E1/2-f)/△1/2+arctg f/△1/2)+B1ln((E1/2-f)2)/(E-fE1/2+d) ·d/f2],其中A1,B1,f,d和△均为与离子及靶的质量、原子序数有关的常数。结合导出的η=R/(Rp)(Rp指投影射程)比值的双曲线函数关系 η=F(μ)[A2(μ)+(B2(μ))/(ε1/2+C)],和ω=Rp/△Rp(△Rp指投影射程的标准偏差)比值的线性关系ω=A3(μ)ε1/21/2+B3(μ),可简便而又准确地计算R,△Rp,Rp.这里F(μ),A2(μ),B2(μ), B3(μ)和A3(μ)为μ的代数函数,μ为离子与靶的质量比,C是经验常数.并对η等关系式的物理意义作了讨论。上述公式的计算结果与Gibbons的数值解结果及有关实验结果作了比较,表明可用于元素半导体如Si、二元化合物如GaAs以及三元化合物如SiO2等;既对较轻离子适用,也对重离子适用,具有一定的普适范围。 相似文献
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The first-order Raman spectra of FeS2, MnS2 and SiP2 are measured at room temperature. The frequencies of all Raman-active phonons are obtained. We describe the displacement patterns and discuss the extent to which the concept of a molecular crystal can be applied. 相似文献
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使用分区变分法计算了GaAs,GaP和GaAsxP1-x合金的能带。鉴于原胞内包含不同的原子,依据实际原子的大小,对不同原子球选用了不同的半径。晶体势用相应原子势的迭加势来计算。考虑到组成晶体时原子势场由于电子成键而产生畸变,因而在球外成键区选用了一些调整参数来调整势场,然后再用解析表式来逼近这种调整原子势。适当地选择调整参数使算得的能带同已知的实验值接近。对GaAs和GaP已算得了同实验结果符合的能带结构。使用所得的调整原子势进一步计算了GaAsxP1-x合金的能带。
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针对模拟电路故障诊断中特征向量冗余的问题,提出一种基于Treelet变换的模拟电路故障诊断方法.Treelet变换是一种自适应的多尺度的数据分析方法,适用于对高维数据降维和特征选择。文中首先对被测电路的输出信号采样,将采集到的信号进行Treelet变换,提取故障特征向量,最后将得到的特征向量输入BP神经网络进行故障模式识别。仿真实验结果表明,该方法能够有效地提取电路故障特征。与其他故障特征提取方法相比较,基于Treelet变换的模拟电路故障诊断方法具有较高的故障诊断率和收敛速度。 相似文献
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本文对Nd-Fe-Si三元系富铁区域相的结构和磁性进行了研究。结果表明,Nd-Fe-Si三元系富铁区域(Fe>40at%),除出现NdFe2Si2三元金属间化合物外(Si>20at%),同时只出现Nd2(Fe,Si)17赝二元金属间化合物,其中Si取代9d位的Fe原子,而不能形成类似于Nd2Fe14B的三元金属间化合物,Si取代Nd2Fe17中的9d位Fe原子后,使晶胞体积缩小;使饱和磁化强度减小;同时使Fe次晶格的铁磁相互作用增强,导致居里温度增高;还使得Fe次晶格的易面各向异性减弱,造成室温下各向异性场减小。
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用自洽LMTO-ASA方法研究了ScH2及HfH2的电子结构,毋需在面心晶格的八面体中心位置上加入一个额外的球作为muffin-tin势的修正,关于ScH2本结果与Peterman及Harmon的计算结果及光电子谱结果十分一致;除去21的位置处在Fermi能级之下,因而在ScH2中H也可能占据八面体位置。HfH2状态密度的大致轮廓定性上与光电子谱结果是符合的。H原子带有1.2—1.3个电子电荷。
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采用基于原子球近似下线性Mufin-Tin轨道(LMTO-ASA)的平均键能计算方法,研究了以ZnSxSe1-x为衬底,沿(001)方向外延生长的应变层异质结ZnS/ZnSe、ZnS/ZnSxSe1-x和ZnSe/ZnSxSe1-x的价带带阶值ΔEv(x).研究表明,ΔEv(x)值随衬底合金组分x单调变化。且两者的关系是非线性的。在此计算结果与其它理论计算和实验结果符合较好。 相似文献
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Steven W. Sharpe Robert L. Sams Tony Masiello Nicolae Vulpanovici Alfons Weber 《Journal of Molecular Spectroscopy》2003,222(2):142-152
This sixth of a series of publications on the high-resolution rotation-vibration spectra of sulfur trioxide reports the results of a systematic study of the ν3 and 2ν3 infrared bands of the four symmetric top isotopomers 32S16O3, 32S18O3, 34S16O3, and 34S18O3. An internal coupling between the l=0(A1′) and l=2(E′) levels of the 2ν3 states was observed. This small perturbation results in a level crossing between |k−l|=9 and 12, in consequence of which the band origins of the A1′,l=0 “ghost” states could be determined to a high degree of accuracy. Ground and upper state rotational constants as well as vibrational anharmonicity constants are reported. The constants for the center-of-mass substituted species 32S16O3 and 34S16O3 vary only slightly, as do the constants for the 32S18O3, 34S18O3 pair. The S-O bond lengths for the vibrational ground states of the species 32S16O3, 34S16O3, 32S18O3, and 34S18O3 are, respectively, 141.981 99(1), 141.979 38(6), 141.972 78(8), and 141.969 93(8) pm, where the uncertainties, given in parentheses, are two standard deviations and refer to the last digits of the associated quantity. 相似文献
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用提拉法从熔体中生长出Pb0.37Ba0.63Nb2O6和Pb0.30Ba0.533Na0.306Li0.028Nb2O6两种铁电单晶。用X射线衍射方法分析了两种单晶的结构,结果表明,室温时两种晶体都属于四方晶系点群4mm。测定晶格参数得PBN晶体的a=12.493?和c=3.98?;掺Li,Na的PBN晶体的a=12.493?和c=3.970?。测定了两种晶体全部各52个电弹张量的分量,结果表明PBN晶体具有优良的压电性,其中压电系数d15=108×10-12C/N。这种晶体很有希望用作与厚度切变模式有关的压电换能器材料。掺Li,Na的PBN晶体的介电常数显著降低,而铁电居里点有明显的提高。
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The linear absorption of CO2 laser radiation in SF6, WF6, and UF6 has been measured by using optoacoustic detection techniques. Absolute absorption coefficients per Torr as low as 1 × 10?7 cm?1 Torr?1 in a 2-cm active path length could be measured by taking advantage of calibration measurements performed with SF6. 相似文献