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Coulomb couplings in positively charged fullerene 带正电富勒烯中的库仑耦合
Pub Date : 2002-07-26 DOI: 10.1080/13642810208220729
M. Lueders, A. Bordoni, N. Manini, A. D. Corso, M. Fabrizio, E. Tosatti
Abstract We compute, based on density-functional electronic-structure calculations, the Coulomb couplings in the hu highest occupied orbital of molecular C60. We obtain a multiplet-averaged Hubbard U ≈ 3 eV, and four Hund-rule-like intramolecular multiplet-splitting terms, each of the order of a few hundred millielectronvolts. According to these couplings, all Cn+ 60 ions should possess a high-spin ground state if kept in their rigid undistorted form. Even after molecular distortions are allowed, however, the Coulomb terms still appear to be somewhat stronger than the previously calculated Jahn–Teller couplings, the latter favouring low-spin states. Thus for example in C2+ 60, unlike C2- 60, the balance between the Hund rule and Jahn–Teller yields, even if marginally, a high-spin ground state. That seems surprising in view of reports of superconductivity in field-doped Cn+ 60 systems.
摘要基于密度-功能-电子结构计算,计算了分子C60最高占据轨道上的库仑耦合。我们得到了一个多电子态平均Hubbard U≈3ev,以及四个类似百元规则的分子内多电子态分裂项,每个项的数量级为几百亿电子伏特。根据这些耦合,所有的Cn+ 60离子都应该具有高自旋基态,如果保持它们的刚性不扭曲形式。然而,即使在允许分子扭曲之后,库仑项似乎仍然比先前计算的Jahn-Teller耦合更强,后者倾向于低自旋态。因此,例如在C2+ 60中,与C2- 60不同的是,亨德规则和扬-泰勒规则之间的平衡产生了一个高自旋基态,即使是微弱的。考虑到有关场掺杂Cn+ 60体系超导性的报道,这似乎令人惊讶。
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引用次数: 21
Potential fluctuations, diffusion length and lateral photovoltage in hydrogenated amorphous silicon and silicon–germanium thin films 氢化非晶硅和硅锗薄膜的电位波动、扩散长度和横向光电压
Pub Date : 2002-07-01 DOI: 10.1080/13642810208223161
A. Srivastava, S. Agarwal
Abstract The lateral photovoltage (LPV) has been measured between coplanar electrodes by illuminating hydrogenated amorphous silicon samples at various positions with a red laser spot. We find that the LPV decreases at higher temperatures and increases upon light soaking. Similar results are obtained for hydrogenated amorphous silicon–germanium alloys. The diffusion length of carriers in our samples is measured by the steady-state photocarrier grating technique and the LPV is calculated. The calculated LPV is much smaller than that experimentally measured. We propose that the potential fluctuations present in the samples might be responsible for the large LPV. We have measured the ambipolar diffusion lengths in a-Si : H and a-SiGe : H samples by the SSPG technique. The ambipolar diffusion length decreases with increasing germanium incorporation in the films while keeping the other deposition parameters the same. This decrease in the ambipolar diffusion length with increasing germanium incorporation is attributed to the increase in the DOS as evident from our CPM measurements. Moreover, for all the samples studied, we found that the diffusion length decreases with LS and this is also explained on the basis of the rise in the DOS. These findings are as expected and are in agreement with the published results (Ritter et al. 1987, Weiser and Ritter 1989, Sakata et al. 1997). A LPV is observed in all the samples studied. The LPV decreases upon increasing the temperature of measurement but increases upon LS. In all cases the magnitude of the LPV is found to be much larger than expected from the measured L. The observations are explained on the basis of the potential fluctuations present in the material. These arise from the heterogeneities, that is non-uniform distribution of hydrogen and variation in silicon and germanium concentrations from point to point in the a-SiGe: H film. In our model, the effect of these potential fluctuations is twofold. The electrons and holes become separated spatially in the presence of the potential fluctuations. This tends to reduce their recombination probability and might increase L. Secondly, there is an accumulation of localized charges in the states that coexist above the percolation edge with the extended states. Although these charges do not participate in conduction, they will give a contribution to the LPV. Other factors, for example band bending at the surface might also contribute by separating the carriers. Hence larger potential fluctuations are likely to give a large LPV, since both N and L in equation (14) are expected to be larger. Since the presence of a bias light is expected to reduce the potential fluctuations, the LPV should also be reduced. This explanation of the LPV in terms of potential fluctuations agrees with the observation that the value of L measured by SSPG decreases as the light intensity increases (Weiser and Ritter 1989). Further, we note that SSPG is always carried out in the presence o
摘要用红色光斑照射氢化非晶硅样品不同位置,测量了共面电极间的横向光电压。我们发现LPV在较高的温度下降低,在光浸泡时增加。氢化非晶硅锗合金也得到了类似的结果。用稳态光载流子光栅技术测量了样品中载流子的扩散长度,并计算了LPV。计算得到的LPV比实验测得的要小得多。我们认为,样品中存在的潜在波动可能是造成LPV大的原因。我们用SSPG技术测量了a-Si: H和a-SiGe: H样品的双极性扩散长度。在保持其他沉积参数不变的情况下,双极扩散长度随锗掺入量的增加而减小。随着锗掺入量的增加,双极扩散长度的减少归因于DOS的增加,这从我们的CPM测量中可以看出。此外,对于所有研究的样品,我们发现扩散长度随着LS的减小而减小,这也可以用DOS的增加来解释。这些发现与预期一致,与已发表的结果一致(Ritter et al. 1987, Weiser and Ritter 1989, Sakata et al. 1997)。在所研究的所有样品中都观察到LPV。LPV随测量温度的升高而减小,随温度的升高而增大。在所有情况下,发现LPV的大小都比从测量的l中预期的要大得多。根据材料中存在的潜在波动来解释观察结果。这是由于a-SiGe: H薄膜的非均匀性,即氢的不均匀分布以及硅和锗浓度在a-SiGe: H薄膜中点到点的变化。在我们的模型中,这些潜在波动的影响是双重的。电子和空穴在存在电位波动的情况下在空间上分离。这往往会降低它们的重组概率,并可能增加l。其次,在与扩展态共存的渗透边缘以上的态中存在局域电荷的积累。虽然这些电荷不参与传导,但它们对LPV有贡献。其他因素,例如表面的带弯曲也可能通过分离载流子而起作用。因此,更大的潜在波动可能会产生更大的LPV,因为方程(14)中的N和L都预计会更大。由于偏光的存在预计会减少潜在的波动,LPV也应该减少。这种从电位波动角度对LPV的解释与SSPG测量的L值随着光强的增加而减小的观察结果一致(Weiser和Ritter 1989)。此外,我们注意到SSPG总是在有光的情况下进行,因此,预计会给出比黑暗中的值更小的L。为了验证这一点,我们测量了偏置光存在时的LPV,发现偏置光打开时LPV减小(见图12)。所有样品在LS后LPV的增加也可以用这个模型来解释。由于LS增加了潜在波动(Hauschildt et al. 1982, Agarwal 1996, Agarwal et al. 1996), LPV的增加是可以理解的。因此,我们可以用势波动模型来解释我们所有的数据。在这个阶段不可能进行更定量的分析。然而,很明显,一个更异质的样本应该显示更大的LPV,因为潜在的波动更大。这是一个有趣的观察结果,可用于比较在不同条件下制备的样品的质量。这需要更多的实验。
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引用次数: 3
Electronic and magnetic properties and phase diagrams of (La1–XRX)0.7Ca0.3MnO3 compounds with R ˭ Sm, Gd, Ho or Er (La1-XRX)0.7Ca0.3MnO3含R˭Sm、Gd、Ho或Er化合物的电子、磁性能及相图
Pub Date : 2002-07-01 DOI: 10.1080/13642810208223152
T. Terai, T. Kakeshita, T. Fukuda, K. Kindo, M. Honda, K. Kishio
Abstract Electronic and magnetic properties of the perovskite-like compounds of (La1–xRx)0.7Ca0.3MnO3 (R ˭ Sm, Gd, Ho or Er; 0 ⩽ x ⩽ 1) have been studied by measuring electrical resistance and magnetization. Depending on x in all the compounds examined, a transition from a ferromagnetic metal to a paramagnetic insulator or to a spin-glass insulator state appears. These electronic and magnetic properties are found to depend not only on the tolerance factor t but also on the variance (second moment) [sgrave]2 of the A-site ion radii distribution, and the phase diagram has been established by using t and [sgrave]2 based on the results of the study and the results previously obtained by the present authors and many other researchers.
(La1-xRx)0.7Ca0.3MnO3 (R˭)Sm、Gd、Ho或Er类钙钛矿化合物的电子和磁性能;通过测量电阻和磁化强度来研究0≤x≤1)。根据所检测的所有化合物中的x,从铁磁性金属到顺磁性绝缘体或自旋玻璃绝缘体状态的转变出现。发现这些电子和磁性能不仅取决于容差因子t,还取决于a位离子半径分布的方差(第二矩)[sgrave]2,并根据本研究结果和本作者和许多其他研究人员先前获得的结果,利用t和[sgrave]2建立了相图。
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引用次数: 0
Ferromagnetic phases in the Kondo lattice model 近藤晶格模型中的铁磁相
Pub Date : 2002-07-01 DOI: 10.1080/13642810208223159
A. Juozapavičius, I. McCulloch, M. Gulácsi, A. Rosengren
Abstract Using an SO(4) invariant density-matrix renormalization group algorithm a sufficient numerical accuracy is achieved to demonstrate new ferromagnetic phase regions inside the paramagnetic area of the one-dimensional antiferromagnetic Kondo lattice model phase diagram. Spin-spin correlation functions, energy gap, number of singlets and other physical properties are investigated in detail. Direct measurements of the magnetization reveal continuous paramagnetic-ferromagnetic phase transitions.
摘要利用SO(4)不变密度矩阵重整化群算法,在一维反铁磁Kondo晶格模型相图的顺磁区域内,获得了足够的数值精度来展示新的铁磁相区。详细研究了自旋-自旋相关函数、能隙、单重态数等物理性质。对磁化强度的直接测量揭示了连续的顺磁-铁磁相变。
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引用次数: 8
Effect of interstitial hydrogen on structural and electronic properties of BaTiO3 间隙氢对BaTiO3结构和电子性能的影响
Pub Date : 2002-07-01 DOI: 10.1080/13642810208223155
A. Stashans, J. Chimborazo
Abstract We investigate the geometry and electronic structure of an interstitial H atom in the BaTiO3 crystal considering both cubic and tetragonal crystallographic lattices. A quantum-chemical method based on the Hartree-Fock formalism is used throughout the study. Interstitial H is found to bind to one of the O atoms, forming the so-called OH group. At equilibrium, the O-H distances are found to be 0.89 and 0.91 Å for cubic and tetragonal lattices respectively. The performed automated geometry optimization procedure of the defective region shows considerable outward movements of atoms closest to the impurity. The role of the H impurity in ferroelectric polarization in the BaTiO3 crystal is analysed using the results obtained in connection with the available experimental data on ferroelectric perovskites.
摘要:本文研究了BaTiO3晶体中间隙H原子的几何结构和电子结构,考虑了立方晶格和四方晶格。在整个研究中使用了基于Hartree-Fock形式的量子化学方法。发现间隙H与一个O原子结合,形成所谓的OH基团。在平衡状态下,发现立方晶格和四边形晶格的O-H距离分别为0.89和0.91 Å。缺陷区域的自动几何优化过程显示,靠近杂质的原子向外移动。结合铁电性钙钛矿的实验数据,分析了氢杂质对BaTiO3晶体铁电极化的影响。
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引用次数: 19
Fokker–Planck transport simulation tool for semiconductor devices 半导体器件的福克-普朗克输运模拟工具
Pub Date : 2002-07-01 DOI: 10.1080/13642810208223153
E. Bringuier
Abstract The paper investigates a new method for simulating carrier transport in semiconductor devices where the field may be high and strongly inhomogeneous. The simulator is based upon a deterministic equation of the Fokker–Planck type reproducing the predictions of a Monte Carlo simulation using the same material model. The equation deals with the spectral carrier density which consists of the carrier density and the local energy distribution. As input data the equation uses the energy-band diagram and functions of energy describing the carrier–lattice interaction in the relevant energy range. The numerical solution is found in detail in the case of a metal–insulator–metal structure used in electroluminescence devices. The proposed algorithm uses a finite-volume scheme which yields a code much faster than a Monte Carlo simulator, and without statistical noise.
摘要本文研究了一种模拟半导体器件中高强度非均匀场中载流子输运的新方法。该模拟器基于福克-普朗克类型的确定性方程,使用相同的材料模型再现蒙特卡罗模拟的预测。该方程涉及谱载流子密度,它由载流子密度和局域能量分布组成。作为输入数据,该方程使用能带图和描述相关能量范围内载流子-晶格相互作用的能量函数。以电致发光器件中的金属-绝缘体-金属结构为例,给出了详细的数值解。所提出的算法采用有限体积方案,产生的代码比蒙特卡罗模拟器快得多,而且没有统计噪声。
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引用次数: 3
On the phase diagram of a ‘collapsing’ hard-sphere system 在“塌缩”硬球系统的相图上
Pub Date : 2002-07-01 DOI: 10.1080/13642810208223165
S. Stishov
Abstract The principal phase diagram of a system with a repulsive step potential is built using the properties of a hard-sphere system as a starting point. The behaviour of the melting curve is discussed and the possibility of a phase transition in the liquid phase is indicated.
摘要以硬球系统的性质为出发点,建立了具有斥力阶跃势系统的主相图。讨论了熔融曲线的行为,并指出了液相相变的可能性。
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引用次数: 10
Carrier generation in polycrystalline MgIn2O4 thin films by proton implantation 质子注入MgIn2O4多晶薄膜中载流子的产生
Pub Date : 2002-07-01 DOI: 10.1080/13642810208223156
M. Miyakawa, H. Un'no, K. Ueda, H. Kawazoe, H. Hosono, N. Matsunami
Abstract Thin films of polycrystalline MgIn2O4 (spinel structure; bandgap, 3.5 eV) were prepared on silica glass by the rf sputtering technique. The thin films were insulating in the as-deposited state, and proton implantation was carried out in the fluence range from 1 × 1015 to 1 × 1018 cm−2 at room temperature to introduce carrier electrons in the films. Upon implantation at a fluence of 1 × 1015 cm−2, the electrical conductivity increased to as high as approximately 3 × 1015 cm−1 and saturated at this level even for higher fluences. Carrier generation efficiency was about 100 % at a fluence of 1 × 1015 cm−2 but monotonically decreased with increasing fluence. Nuclear reaction analysis on deuteron-implanted specimens revealed that the depth profile of D concentration for all specimens was almost the same in the as-implanted state, and the D fraction retained in the films was about 80 % for a D+ fluence of 1 × 1016 cm−2, about 70 % for 1 × 1017 cm−2, and about 65 % for 1 × 1018 cm−2. After post-annealing at 300°C, the width of the D distribution became broader, and the retained D fraction was reduced to 50 % for a D+ fluence of 1 × 1017 cm−2 or 17 % for 1 × 1018 cm−2. These results strongly suggest that the majority of H+ ions implanted at high fluences are present in the films as neutral species such as H2 molecules. Therefore, the formation of these species, which are inactive for carrier generation, is responsible for the decrease in carrier generation efficiency.
多晶MgIn2O4(尖晶石结构)薄膜;利用射频溅射技术在硅玻璃上制备了带隙为3.5 eV的薄膜。薄膜在沉积状态下绝缘,在室温下在1 × 1015 ~ 1 × 1018 cm−2的通量范围内进行质子注入以引入载流子电子。在1 × 1015 cm−2的影响下注入后,电导率增加到大约高达3 × 1015 cm−1,即使在更高的影响下,电导率也达到饱和。在1 × 1015 cm−2的通量下,载流子产生效率约为100%,但随着通量的增加而单调降低。对注入氘的样品进行核反应分析,发现在注入状态下,所有样品的D浓度深度分布几乎相同,在D+浓度为1 × 1016 cm−2时,膜中保留的D分数约为80%,在1 × 1017 cm−2时约为70%,在1 × 1018 cm−2时约为65%。300°C退火后,D分布的宽度变宽,当D+浓度为1 × 1017 cm−2时,保留D的比例降至50%,当D+浓度为1 × 1018 cm−2时,保留D的比例降至17%。这些结果有力地表明,大多数以高通量注入的H+离子以中性形式存在于膜中,如H2分子。因此,这些不产生载流子的物种的形成是导致载流子产生效率降低的原因。
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引用次数: 0
Strongly correlated electron behaviour in stoichiometric CeRhSn and non-stoichiometric CexRhSn 化学计量CeRhSn和非化学计量CeRhSn中强相关电子行为
Pub Date : 2002-07-01 DOI: 10.1080/13642810208223164
A. Lebarski, N. A. Frederick, M. Maple
Abstract We have recently shown that CeRhSn exhibits non-Fermi-liquid temperature dependences in its low-temperature physical properties. Here we suggest that the non-Fermi-liquid behaviour observed in CexRhSn may be due to the existence of a Griffiths phase in the vicinity of a quantum critical point, based on electrical resistivity, magnetic susceptibility and specific heat measurements carried out on off-stoichiometric CexRhSn alloys. We also discuss the influence of disorder on the low-temperature properties of CexRhSn.
我们最近证明了CeRhSn的低温物理性质具有非费米-液体温度依赖性。本文基于对非化学计量CexRhSn合金进行的电阻率、磁化率和比热测量,提出在CexRhSn中观察到的非费米液体行为可能是由于在量子临界点附近存在Griffiths相。讨论了无序对cerrhsn低温性能的影响。
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引用次数: 1
Photoinduced defects in wide-gap materials: Hydrogenated amorphous silicon-carbon and silicon-nitrogen films 宽间隙材料的光致缺陷:氢化非晶硅-碳和硅-氮薄膜
Pub Date : 2002-07-01 DOI: 10.1080/13642810208223163
M. Fathallah, M. Mars, C. Pirri, E. Tresso
Abstract Wide-bandgap hydrogenated amorphous silicon-carbon and silicon-nitrogen films having optical gaps in the range 1.9–4.0eV have been deposited by the 13.56 MHz plasma-enhanced chemical vapour deposition technique from SiH4 + C2H2 (+H2), SiH4 + NH3 (+H2), gas mixtures. The deposition conditions have been chosen so as to obtain device-quality films already successfully applied in optoelectronic technology. The films have been light soaked in the average weather conditions solar spectrum (air mass 2.0) for times up to 90 h, monitoring the absorbed energy. The optical properties have been measured after each occurrence of damage, and the defect density evolution due to light soaking was determined by photothermal deflection spectroscopy. An increase in the density of defects with light exposure was observed in all samples strongly dependent on carbon or nitrogen gas sources, plasma conditions and initial properties.
采用13.56 MHz等离子体增强化学气相沉积技术,以SiH4 + C2H2 (+H2)、SiH4 + NH3 (+H2)、SiH4 + NH3 (+H2)混合气体为原料,制备了光学间隙在1.9 ~ 4.0 ev范围内的宽禁带氢化非晶硅碳膜和硅氮膜。通过对沉积条件的选择,获得了器件级的薄膜,并已成功地应用于光电技术。这些薄膜在平均天气条件下太阳光谱(空气质量2.0)中浸泡90小时,监测吸收的能量。对每次损伤发生后的光学性质进行了测量,并利用光热偏转光谱法测定了由于光浸泡引起的缺陷密度演变。在所有样品中观察到,在光照射下缺陷密度的增加与碳或氮气体源、等离子体条件和初始性质密切相关。
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引用次数: 4
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Philosophical Magazine Part B
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