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101.
A program to compute many functions dependent on the electron density ρ(r) from the results of ab initio molecular calculations is presented. The program allows the generation of different one-, two-, and three-dimensional grids for further graphical representation or numerical analysis. Other options like extracting separate atom contributions to the function computed or locating maximum and minimum values are also implemented. A number of illustrative applications regarding different ρ(r)-dependent functions are presented and the performance and portability of the program is discussed. 相似文献
102.
O. Maksimov P. Fisher M. Skowronski P.A. Salvador M. Snyder J. Xu X. Weng 《Journal of Crystal Growth》2008,310(11):2760-2766
MgO films were grown on (0 0 1) yttria-stabilized zirconia (YSZ) substrates by molecular beam epitaxy (MBE). The crystalline structures of these films were investigated using X-ray diffraction and transmission electron microscopy. Growth temperature was varied from 350 to 550 °C, with crystalline quality being improved at higher temperatures. The MgO films had a domain structure: (1 1 1)[1 1 2¯]MgO(0 0 1)[1 0 0]YSZ with four twin variants related by a 90° in-plane rotation about the [1 1 1]MgO axis. The observed epitaxial orientation was compared to previous reports of films grown by pulsed laser deposition and sputtering and explained as resulting in the lowest interface energy. 相似文献
103.
The shock structure problem is one of the classical problems of fluid mechanics and at least for non-reacting dilute gases it has been considered essentially solved. Here we present a few recent findings, to show that this is not the case. There are still new physical effects to be discovered provided that the numerical technique is general enough to not rule them out a priori. While the results have been obtained for dense fluids, some of the effects might also be observable for shocks in dilute gases. 相似文献
104.
Wolfgang W. Schoeller 《无机化学与普通化学杂志》2003,629(5):816-827
The particular role of the phosphaneiminato ligand as a donor is investigated for a) nitrenes (phosphinidenes) and carbenes and b) cubane formation with transition metals. Accordingly, and as shown for the case a) the ligand is a stronger π‐donor than an amino group and can be considered as a special case of imine‐type substituents. The latter are very effective in π‐donation. In the case b), i.e. the cubane formation with transition metals, one has to consider transition metals with a partially or completely filled d‐shell (with electrons). Hence depending on the transition metal, cubanes are build with weak ferromagnetic coupled or closed shell systems. For the cubanes with closed shell character the matter of insertion of halide anions is discussed. In the last chapter of the review the bond stretching in the dithionitrosyl complexes with rhenium is characterized. 相似文献
105.
应用密度矩阵方程计算了四能级原子系统中三阶非线性极化率随信号光和探针光频率失谐的变化关系。结果表明,由于量子干涉对信号光强度的敏感性,使四能级原子介质的交叉Kerr非线性作用大大增强,与三能级系统相比,四能级原子介质的Kerr非线性系数可增强两个数量级。 相似文献
106.
以一种新型的醌类光敏剂—菌生素 (HMB)为模型化合物 ,利用量子化学从头算HF/ 6 31G和含时密度泛函TD B3LYP/ 6 31G方法计算研究了卤代作用对醌类光敏剂分子性质和光敏活性的影响 .结果发现 ,卤代作用降低了HMB母体的HOMO和LUMO能级 (EHOMO和ELUMO)及其差值△E ,随卤族元素从上到下 ,EHOMO和ELUMO呈增大趋势 ,而△E呈减小趋势 ,使得分子激发光谱有不同程度的红移 ,在增加PQP三重态量子产率的同时降低了分子最低三重激发态的能量 ,两种作用相互抵消 ,使得卤代物的 1O2 量子产率与母体相似 ;增加了分子的绝热电子亲合势 ,使分子产生O2 -的能力下降 ;卤原子的引入 ,降低了HMB母体分子内氢键的强度 ,同时使顺式构型的分子内质子传递势垒增大 ,而使反式构型势垒减小 . 相似文献
107.
K. Suzuki S. Miyashita K. Takashina Y. Hirayama 《Physica E: Low-dimensional Systems and Nanostructures》2004,20(3-4):232
We investigate the quantum Hall effect (QHE) in the InAs/GaSb hybridized electron–hole system grown on a conductive InAs substrate which act as a back-gate. In these samples, the electron density is constant and the hole density is controlled by the gate-voltage. Under a magnetic field perpendicular to the sample plane, the QHE appears along integer Landau-level (LL) filling factors of the net-carriers, where the net-carrier density is the difference between the electron and hole densities. In addition, longitudinal resistance maxima corresponding to the crossing of the extended states of the original electron and hole LLs make the QHE regions along integer-νnet discontinuous. Under tilted magnetic fields, these Rxx maxima disappear in the high magnetic field region. The results show that the in-plane magnetic field component enhances the electron–hole hybridization and the formation of minigaps at LL crossings. 相似文献
108.
V. F. Radantsev V. V. Kruzhaev G. I. Kulaev 《Physica E: Low-dimensional Systems and Nanostructures》2004,20(3-4):396
The Rashba effect in metal–insulator–semiconductor (MIS) structures based on zero-gap HgCdTe is investigated experimentally and theoretically over a wide doping range NA–ND=3×1015–3×1018 cm−3. Increase of doping enlarges the magnitude of the effect at the same 2D concentration and strengthens a gate-voltage dependence of the Rashba splitting. The results demonstrate values of Rashba polarization as high as PR0.5 and a capability to control the Rashba effect strength at constant electron concentration. 相似文献
109.
D. T. Le C. P. Morath H. E. Norton D. A. Cardimona S. Raghavan P. Rotella S. A. Stintz B. Fuchs S. Krishna 《Infrared Physics & Technology》2003,44(5-6):517-526
In this paper we report studies on normal incidence, InAs/In0.15Ga0.85As quantum dot infrared photodetectors (QDIPs) in the dots-in-a-well (DWELL) configuration. Three QDIP structures with similar dot and well dimensions were grown and devices were fabricated from each wafer. Of the three devices studied, the first served as the control, the second was grown with an additional 400 Å AlGaAs blocking layer, and the third was grown on a GaAs n+ substrate with the intention of testing a single pass geometry. Spectral measurements on all three devices show one main peak in the long-wave IR (≈8 μm). The absorption was attributed to the bound-to-bound transition between the ground state of the InAs quantum dot and the ground state of the In0.15Ga0.85As well. Calibrated peak responsivity and peak detectivity measurements were performed on each device at 40, 60, and 80 K. For the same temperatures, frequency response measurements from 20 Hz to 4 kHz at a bias of Vb=−1 V were also performed. The addition of the blocking layer was shown to slightly enhance responsivity, which peaked at 2.4 A/W at 77 K, Vb=−1 V and responsivity was observed to be significantly reduced in the single pass (n+ substrate) sample. The rolloff of the frequency response was observed to be heavily dependent on temperature, bias, and irradiance. The results from the characterization of each sample are reported and discussed. 相似文献
110.