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101.
We have applied Engel-Vosko exchange energy within density functional theory, to calculate the electronic structure and the optical properties of BaX (X = Te, Se, and S) compounds via full potential linearized augmented plane wave method. We have found that this improves the band gap results comparing to our previous work in which we had made use of Perdew et al. exchange energy functional. We have also calculated the dielectric constant of these compounds, using both Perdew et al. and Engel-Vosko schemes. It is shown that Engel-Vosko exchange energy functional leads to a better result. We have also reported the effect of spin-orbit coupling on the results. 相似文献
102.
本文给出了一个关联图为圈的非负、半正定矩阵A为完全正的一个充要条件.我们还证明了这样的矩阵A(当A为完全正时)的分解指数即为A的阶数. 相似文献
103.
考虑约束最优化问题:minx∈Ωf(x)其中:f:R^n→R是连续可微函数,Ω是一闭凸集。本文研究了解决此问题的梯度投影方法,在步长的选取时采用了一种新的策略,在较弱的条件下,证明了梯度投影响方法的全局收敛性。 相似文献
104.
We construct the complex simple Lie algebras using elementary algebraic geometry. We use our construction to obtain a new
proof of the classification of complex simple Lie algebras that does not appeal to the classification of root systems. 相似文献
105.
The dielectric responses (i.e. the refractive indices and the second order nonlinear susceptibilities) of all orthorhombic rare earth molybdates have been studied on the basis of the relationship between dielectric responses and the average atomic number of constituent atoms of crystals. Both the linear and second order nonlinear optical responses at 1.064 μm decrease with increasing atomic number from La to Lu. 相似文献
106.
Bond covalency and valence of elements in HgBa2Can−1CunO2n+2+δ (n=1, 2, 3, 4) were calculated and their relationship with Tc was discussed. For both oxygen and argon annealed samples, the results indicated that with the increase of n, the trend of bond covalency of Hg-O and Cu-O was the same or opposite compared with that of superconducting temperature. This may suggest that the magnitudes of Cu-O and Hg-O bond covalency are important in governing the superconducting temperature. For the highest Tc sample, Hg had the lowest valence, implying that lower valence of Hg was preferred in order to produce higher Tc. For fixed n, the valence of Cu in oxygen annealed samples was larger than that in argon annealed samples, indicating that oxygen annealed samples produced more carriers than argon annealed samples. 相似文献
107.
Electrical impedance measurements of Na3H(SO4)2 were performed as a function of both temperature and frequency. The electrical conductivity and dielectric relaxation have been evaluated. The temperature dependence of electrical conductivity reveals that the sample crystals transformed to the fast ionic state in the high temperature phase. The dynamical disordering of hydrogen and sodium atoms and the orientation of SO4 tetrahedra results in fast ionic conductivity. In addition to the proton conduction, the possibility of a Na+ contribution to the conductivity in the high temperature phase is proposed. The frequency dependence of AC conductivity is proportional to ωs. The value of the exponent, s, lies between 0.85 and 0.46 in the room temperature phase, whereas it remains almost constant, 0.6, in the high-temperature phase. The dielectric dispersion is examined using the modulus formalism. An Arrhenius-type behavior is observed when the crystal undergoes the structural phase transition. 相似文献
108.
R.S. Gonnelli A. CalzolariD. Daghero G.A. UmmarinoV.A. Stepanov P. FinoG. Giunchi S. CeresaraG. Ripamonti 《Journal of Physics and Chemistry of Solids》2002,63(12):2319-2323
We studied the voltage and temperature dependency of the dynamic conductance of normal metal-MgB2 junctions obtained either with the point-contact technique (with Au and Pt tips) or by making Ag-paint spots on the surface of MgB2 samples. The fit of the conductance curves with the generalized BTK model gives evidence of pure s-wave gap symmetry. The temperature dependency of the gap, measured in Ag-paint junctions (dirty limit), follows the standard BCS curve with 2Δ/kBTc=3.3. In out-of-plane, high-pressure point-contacts we obtained almost ideal Andreev reflection characteristics showing a single small s-wave gap Δ=2.6±0.2 meV (clean limit). 相似文献
109.
The high-temperature cubic phase of non-stoichiometric strontium ferrite SrFeOx (2.5≤x≤3.0) has been studied by in situ neutron powder diffraction in air over the temperature range 300-1273 K. The composition of SrFeOx changes within the range 2.56≤x≤2.81 from 1273 to 673 K, respectively.Rietveld refinements of the diffraction patterns show that the high-temperature cubic phase of SrFeOx is consistent with a face-centred Fm3c structure. This structure leads to agreement with previous density measurements. This cell allows the high-temperature structure of SrFeOx to be described in terms of a solid solution of the composition end members. Cubic SrFeOx at high temperature is found to closely obey Vegard's law. The density of cubic SrFeOx is also found to exhibit a linear relationship with composition. 相似文献
110.
对观赏南瓜色素的提取及性质进行了初步的探索,研究了光、温度、pH、氧化剂、还原剂、常用的食品添加剂对色素的影响.结果表明:观赏南瓜色素对光和热都比较稳定;适宜在pH值4-12之间使用;耐氧化性和耐还原性均较好;Vc对色素有一定的消色作用;柠檬酸三钠对色素有增色作用;色素对常用的食品添加剂有较强稳定性. 相似文献