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木文在文献[5,6]所发展的在位缺陷势格林函数方法基础上,进一步讨论Si中短程缺陷势引入的T2对称深能级波函数性质。第一次给出了Si禁带中部很宽能量范围之内T_2对称波函数的完整数据。波函数在缺陷最近邻四个格点的占据几率P1有一高达50%以上峰值。该部分相当于四个最近邻格点指向缺陷的杂化轨道准悬键的T2组合。第0,1,2三个格点壳层波函数占据几率之和约为70%。波函数其余部分较平缓地分布在一相当大空间。波函数的以上特征与禁带中部能量位置关系不灵敏。但在靠近导带Ec和满带E_v的浅能量区,以上P1峰趋于消失,整个波函数在空间的分布趋于平坦。Si空位在禁带引入一个T2对称深能级,位于Ev以上0.51eV处。
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用量子理论计算了Dy3Al5O12的晶场能谱、Zeeman劈裂能级和波函数. 在外磁场He为0<He<9 T, 温度为3<T<42 K 范围内, 计算了该晶体的磁矩、磁熵变, 计算结果与相关实验数据吻合较好. 该计算结果表明, Dy3Al5O12内磁性离子间的交换作用非常微弱, 可以忽略. 从理论上给出了绝热退磁过程中温度变化ΔT与T的关系, 并与Gd3Ga5O12晶体进行了比较, 发现不同外磁场下, Dy3Al5O12和Gd3Ga5O12的低温制冷性能在不同温区有差别. 在进行低温(T<10 K)制冷时, 若外磁场较低, 选择Dy3Al5O12作为磁制冷材料较好; 若外磁场较高, 选择Gd3Ga5O12作为磁制冷材料较好. 相似文献
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本文用X射线粉末法测定了Li2K(IO3)3与Li2NH4(IO3)3的晶体结构和原子参数。发现Li3K(IO3)3,Li2NH4(IO3)3与Li2Rb(IO3)3同晶型,属单斜晶系,空间群为P21/α,每个单胞含有四个化合式量。室温的点阵常数分别为α=11.198?,b=11.046?,c=8.254?,β=111.53°,及α=11.327?,b=11.078?,c=8.341?,β=111.87°。讨论了二元化合物的形成与离子半径的关系。
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运用约化维数量子动力学理论,利用含时波包法,对反应D+CD4→CD3+D2进行了四维量子散射计算.将反应多原子CD4看作双原子D—CD 3,反应D+CD4→CD3+D2看作单原子-双原 子反应,把体系的反应简化为四维散射问题. 波函数的传播采用分裂算符法,为避免格点边界处含时波函数的边界反射,采用了光学吸收 势法,在格点边界处引入光学势,消除边界反射.根据CD4分子的C3v对称性, 选取了Jordan和Gilbert提出的半经验势能面.计算结果表明,反应概率随平动能的变化图像 ,呈现出显著的量子共振特性,这是很多提取反应的共同特征.而不同振动态下的反应概率 随平动能的变化表明,随振动量子数的增大,反应概率有明显提高,且反应阈能明显降低, 这说明反应分子的振动能对分子的碰撞反应有重要贡献.而对基态和第一振动激发态时散射 截面的计算,也证明了这一结论.同时,还分别通过计算量子数j,k,m对反应概率的影响, 对该反应的空间取向效应进行了研究,并与H+CH4→CH3+H2 sub>反应进行了比较.
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含时波包
量子散射
反应概率 相似文献
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测量了磁性纳米Fe3O4颗粒的X射线衍射谱(XRD)、正电子湮没寿命谱(PALS)和符合多普勒展宽谱(CDBS),研究了不同压力和退火温度对磁性纳米Fe3O4颗粒物相、电子结构、缺陷及电子动量分布等的影响. XRD,PALS,CDBS测量结果表明:纳米Fe3O4颗粒的缺陷浓度随压力的增加而增大,但物相和缺陷类型并未发生变化;磁性纳米Fe3O4<
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正电子
3O4')" href="#">Fe3O4
寿命谱
多普勒展宽谱 相似文献
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Electrical conductivity and thermopower measurements are reported for the defect semiconductors p-In2Te3 and n-Ga2Te3. The hole mobility μp in the former varied as Tnwheren=+5.98 forT<350 K and n=-4.13 forT>350 K showing a maximum of 210 cm2V-1 sec-1 at 350 K. Electron mobility in n-Ga2Te3 also went through a maximum at 320 K. The optical band-gaps for both were found to be direct, with values of 1.01 and 1.08 eV for In2Te3 and Ga2Te3 respectively at 300 K. Pronounced effects of annealing on TEP and optical absorption gave evidence of defect ordering at low temperatures followed by defect creation at T>350 K. 相似文献
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The CuPL defect is characterized by intense photoluminescence (PL) emission with a 1014 meV zero-phonon line and has since long been called the ‘copper-pair’ defect. However, recent PL studies in isotopically pure 28Si samples show clear evidence for four Cu atoms in this defect. This defect is one of a family of complexes that contain four (sometimes five) metal impurities. No complex containing two or three metal impurities (at least one of which is a transition metal) has been reported. We have performed systematic calculations of a priori possible Cu4 complexes, including the Cus1Cui3 complex proposed by Shirai et al. [18]. This complex has the lowest formation energy of all the Cu4 defects. We have studied its properties using first-principle theory. In addition to the structures, binding energies, and vibrational spectra, we studied the formation pathway in an attempt to figure out why smaller (or larger) complexes do not form. We find that Cus1Cuin with n=0, 1 or 2 continue to trap Cui+ if the Fermi level is midgap, and that the process stops when n=3. © 2011 Elsevier Science. All rights reserved 相似文献
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Dheeraj Jain 《Journal of luminescence》2009,129(5):439-3684
Zinc phosphate glasses doped with Gd2O3:Eu nanoparticles and Eu2O3 were prepared by conventional melt-quench method and characterized for their luminescence properties. Binary ZnO-P2O5 glass is characterized by an intrinsic defect centre emission around 324 nm. Strong energy transfer from these defect centres to Eu3+ ions has been observed when Eu2O3 is incorporated in ZnO-P2O5 glasses. Lack of energy transfer from these defect centres to Eu3+ in Gd2O3:Eu nanoparticles doped ZnO-P2O5 glass has been attributed to effective shielding of Eu3+ ions from the luminescence centre by Gd-O-P type of linkages, leading to an increased distance between the luminescent centre and Eu3+ ions. Both doped and undoped glasses have the same glass transition temperature, suggesting that the phosphate network is not significantly affected by the Gd2O3:Eu nanoparticles or Eu2O3 incorporation. 相似文献
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V. Sudarsan 《Journal of luminescence》2010,130(8):1379-1383
Binary (ZnO)0.5(P2O5)0.5 glasses doped with Eu2O3 and nanoparticles of Gd2O3:Eu were prepared by conventional melt-quench method and their luminescence properties were compared. Undoped (ZnO)0.5(P2O5)0.5 glass is characterized by a luminescent defect centre (similar to L-centre present in Na2O-SiO2 glasses) with emission around 324 nm and having an excited state lifetime of 18 ns. Such defect centres can transfer the energy to Eu3+ ions leading to improved Eu3+ luminescence from such glasses. Based on the decay curves corresponding to the 5D0 level of Eu3+ ions in both Gd2O3:Eu nanoparticles incorporated as well as Eu2O3 incorporated glasses, a significant clustering of Eu3+ ions taking place with the latter sample is confirmed. From the lifetime studies of the excited state of L-centre emission from (ZnO)0.5(P2O5)0.5 glass doped with Gd2O3:Eu nanoparticles, it is established that there exists weak energy transfer from L-centres to Eu3+ ions. Poor energy transfer from the defect centres to Eu3+ ions in Gd2O3:Eu nanoparticles doped (ZnO)0.5(P2O5)0.5 glass has been attributed to effective shielding of Eu3+ ions from the luminescence centre by Gd-O-P type of linkages, leading to an increased distance between luminescent centre and Eu3+ ions. 相似文献
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Keu Hong Kim Jong Ho Jun Jae Shi Choi 《Journal of Physics and Chemistry of Solids》1985,46(10):1173-1178
The electrical conductivity of the system Y2O3CeO2 was measured in the temperature range 500–1100°C and Po2 range 10–7?10?1 atm. Possible defect models were suggested on the basis of conductivity data, which were investigated as a function of temperature and of Po2. The observed activation energies were 0.40 eV and 1.79 eV in the low- and high-temperature regions, respectively. The observed conductivity dependences on Po2 were in the temperature range 500–750°C and at temperatures from 750–1100°C. It is suggested that the system Y2O3CeO2 shows a mixed ionic plus hole conduction due to an O″i defect and an electronic hole conduction due to a V'''Y defect in the low- and high-temperature regions, respectively. 相似文献
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The intrinsic formation of polyatomic defects in Sc2(WO4)3-type structures is studied by Mott Littleton calculations and Molecular Dynamics simulations. Defects involving the WO42− tetrahedron are found to be energetically favorable when compared to isolated W and O defects. WO42− Frenkel and (2Sc3+, 3WO42−) Schottky defects exhibit formation energies of 1.23 eV and 1.97 eV, respectively and therefore may occur as intrinsic defects in Sc2(WO4)3 at elevated temperatures. WO42− vacancy and interstitial migration processes have been simulated by classical Molecular Dynamics simulations. The interstitial defect exhibits a nearly 10 times higher mobility (with a migration energy of 0.68 eV), than the vacancy mechanism (with a slightly higher migration energy of 0.74 eV) and thus should dominate the overall ionic conduction. Still both models reproduce the experimental activation energy (0.67 eV) nearly within experimental uncertainty. 相似文献
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K.V. Ivanovskikh A. Meijerink A. Speghini C. Ronda M. Bettinelli 《Journal of luminescence》2010,130(5):893-16384
The silicates Ca3Sc2Si3O12, Ca3Y2Si3O12 and Ca3Lu2Si3O12, both undoped and doped with Pr3+ ions, have been synthesized by solid-state reaction at high temperature. The luminescence spectroscopy and the excited state dynamics of the materials have been studied upon VUV and X-ray excitation using synchrotron radiation. All doped samples have shown efficient 5d-4f emission upon direct VUV excitation of 5d levels, but only Ca3Sc2Si3O12:Pr3+ shows luminescence upon interband VUV or X-ray excitation. The VUV excited emission spectra of Ca3Y2Si3O12:Pr3+ and Ca3Lu2Si3O12:Pr3+ show features attributed to emission from two distinct sites accommodating the Pr3+ dopant. The decay kinetics of the Pr3+ 5d-4f emission in Ca3Sc2Si3O12:Pr3+ upon VUV excitation across the band gap are characterized by decay times in the range 25-28 ns with no significant rise after the excitation pulse. They appear to be faster upon X-ray irradiation than for VUV excitation. Weak afterglow components are attributed to defect luminescence. 相似文献
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Cation inter-diffusion between polycrystalline LaMnO3 and LaCoO3 pellets has been studied at 1373-1673 K in air by electron microprobe analysis. Inter-diffusion coefficients were evaluated by the Boltzman-Matano method from Mn3+ to Co3+ concentration profiles. The cation inter-diffusion is thermally activated and follows Arrhenius behaviour. The activation energies have been calculated and the mechanism for the B-site cation diffusion in La(Mn,Co)O3 solid solution suggested. Cation diffusion coefficients in the end members LaMnO3 and LaCoO3 were estimated. Cation mobility in LaMnO3 is higher than in LaCoO3. It is suggested that higher cation diffusion in LaMnO3 is due to the specific defect chemistry of this material, caused by the relative stability of manganese in a higher oxidation state (Mn4+). The results are compared to previous reports on cation diffusion in perovskite oxides. 相似文献
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By using diamond anvil cell (DAC), high-pressure Raman spectroscopic studies of orthophosphates Ba3(PO4)2 and Sr3(PO4)2 were carried out up to 30.7 and 30.1 GPa, respectively. No pressure-induced phase transition was found in the studies. A methanol:ethanol:water (16:3:1) mixture was used as pressure medium in DAC, which is expected to exhibit nearly hydrostatic behavior up to about 14.4 GPa at room temperature. The behaviors of the phosphate modes in Ba3(PO4)2 and Sr3(PO4)2 below 14.4 GPa were quantitatively analyzed. The Raman shift of all modes increased linearly and continuously with pressure in Ba3(PO4)2 and Sr3(PO4)2. The pressure coefficients of the phosphate modes in Ba3(PO4)2 range from 2.8179 to 3.4186 cm−1 GPa−1 for ν3, 2.9609 cm−1 GPa−1 for ν1, from 0.9855 to 1.8085 cm−1 GPa−1 for ν4, and 1.4330 cm−1 GPa−1 for ν2, and the pressure coefficients of the phosphate modes in Sr3(PO4)2 range from 3.4247 to 4.3765 cm−1 GPa−1 for ν3, 3.7808 cm−1 GPa−1 for ν1, from 1.1005 to 1.9244 cm−1 GPa−1 for ν4, and 1.5647 cm−1 GPa−1 for ν2. 相似文献