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71.
As an aid towards improving the treatment of exchange and correlation effects in electronic structure calculations, it is
desirable to have a clear picture of the errors introduced by currently popular approximate exchange-correlation functionals.
We have performed ab initio density functional theory and density functional perturbation theory calculations to investigate
the thermal properties of bulk Cu, using both the local density approximation (LDA) and the generalized gradient approximation
(GGA). Thermal effects are treated within the quasiharmonic approximation. We find that the LDA and GGA errors for anharmonic
quantities are an order of magnitude smaller than for harmonic quantities; we argue that this might be a general feature.
We also obtain much closer agreement with experiment than earlier, more approximate calculations. 相似文献
72.
Effect of doping of carbon nanotubes by magnetic transition metal atoms has been considered in this paper. In the case of
semiconducting tubes, it was found that the system has zero magnetization, whereas in metallic tubes the valence electrons
of the tube screen the magnetization of the dopants: the coupling to the tube is usually antiferromagnetic (except for Cr). 相似文献
74.
科技创新需要大批高科技人才。正确使用科技基金,是推动石油化工行业高科技人才培养工作的有效手段。以“侯祥麟石油加工科学技术基金奖”评奖使用情况为例,探讨科技基金奖的评奖使用问题。 相似文献
75.
76.
低温脂肪酶产生菌的筛选、鉴定及其部分酶学性质 总被引:15,自引:1,他引:14
从南极乔治王岛冻土来源的76株低温细菌中筛选到13株低温脂肪酶产生菌,对其中的BTsl0022菌株进行鉴定。通过生理生化特征、16s rDNA基因序列的同源性和系统发育分析发现,菌株RTsl0022属于假单胞菌属(Pseudomonas),但与已定名的假单胞菌有一定的差异,与未定名的Pseudomonas sp.PsB的亲缘关系最接近,故将其暂定名为Pseudomonas sp.BTsl0022。对该菌脂肪酶的酶学性质初步研究表明,酶的最适作用温度为24℃,对热敏感,60℃处理30min仅残留25%酶活性,酶的适宜作用pH范围在7.0~9.0,最适pH为8.0。 相似文献
77.
首先介绍了传统规划方法,然后着重介绍了精确规划方法所采用的相关新技术,最后简要介绍了笔者应用仿真方法对实际工程进行检验的结果。 相似文献
78.
Hao Wang Ying Lin Biao Chen 《Signal Processing, IEEE Transactions on》2003,51(10):2613-2623
We investigate non data-aided channel estimation for cyclically prefixed orthogonal frequency division multiplexing (OFDM) systems. By exploiting channel diversity using only two receive antennas, a blind deterministic algorithm is proposed. Identifiability conditions are derived that guarantee the perfect channel retrieval in the absence of noise. In the presence of noise, the proposed method has the desired property of being data efficient-only a single OFDM block is needed to achieve good estimation performance for a wide range of SNR values. The algorithm is also robust to input symbols as it does not have any restriction on the input symbols with regard to their constellation or their statistical properties. In addition, this diversity-based algorithm is computationally efficient, and its performance compares favorably to most existing blind algorithms. 相似文献
79.
80.
Dong-Soo Yoon Jae Sung Roh Sung-Man Lee Hong Koo Baik 《Journal of Electronic Materials》2003,32(8):890-898
The effect of a thin RuOx layer formed on the Ru/TiN/doped poly-Si/Si stack structure was compared with that on the RuOx/TiN/doped poly-Si/Si stack structure over the post-deposition annealing temperature ranges of 450–600°C. The Ru/TiN/poly-Si/Si
contact system exhibited linear behavior at forward bias with a small increase in the total resistance up to 600°C. The RuOx/TiN/poly-Si/Si contact system exhibited nonlinear characteristics under forward bias at 450°C, which is attributed to no
formation of a thin RuOx layer at the RuOx surface and porous-amorphous microstructure. In the former case, the addition of oxygen at the surface layer of the Ru film
by pre-annealing leads to the formation of a thin RuOx layer and chemically strong Ru-O bonds. This results from the retardation of oxygen diffusion caused by the discontinuity
of diffusion paths. In particular, the RuOx layer in a nonstoichiometric state is changed to the RuO2-crystalline phase in a stoichiometric state after post-deposition annealing; this phase can act as an oxygen-capture layer.
Therefore, it appears that the electrical properties of the Ru/TiN/poly-Si/Si contact system are better than those of the
RuOx/TiN/poly-Si/Si contact system. 相似文献