稀土元素的发射光谱分析现状

近几年来发表了一些综述和专著,对原子光谱分析法在稀土元素分析中的作用、应用和进展作了评述。本文拟讨论以下三个问题。一、原子发射光谱法(AES)在稀土产品分析中的作用与地位稀土产品分析可分为四大类:(1)纯稀土化合物中稀土杂质的测定;(2)纯稀土化合物中非稀土杂质的测定;(3)混合稀土的     

放射性同位素在半导体中的应用

1.在研究半导体問題中使用放射性同位素的必要性近十年来,由于晶体管、半导体材料制备和其它半导体物理問题的发展,研究外类化学杂貭对半导体结构以及电学和光学性貭的影响有着很深远的意义。在半导体材料提純、单晶制备和摻杂过程中以及在晶体管和光电器件的制造中都需要充分的了解和掌握杂质原子在晶体中的扩散运动和它們的物理参数。例如分凝系数、扩散系数、杂质溶解度、杂质的浓度梯度曲线以及扩散     

硅纳米结构晶体管中与杂质量子点相关的量子输运

在小于10 nm的沟道空间中,杂质数目和杂质波动范围变得十分有限,这对器件性能有很大的影响.局域纳米空间中的电离杂质还能够展现出量子点特性,为电荷输运提供两个分立的杂质能级.利用杂质原子作为量子输运构件的硅纳米结构晶体管有望成为未来量子计算电路的基本组成器件.本文结合安德森定域化理论和Hubbard带模型对单个、分立和耦合杂质原子系统中的量子输运特性进行了综述,系统介绍了提升杂质原子晶体管工作温度的方法.     

多孔硅制备过程中B,P杂质原子的作用

采用DV-Xα方法对多孔硅形成过程中位于表层的B和P杂质原子的作用进行研究,结果表明位于顶层硅原子层中的B和P杂质原子均可削弱其邻近的Si-Si键强度,因而可能导致出现腐蚀的突破点,再通过分析杂质对表面区势场的改变,可以认为位于顶层硅原子层中的B杂质原子产生腐蚀的突破点的可能性更大。 关键词：     

轨道Feshbach共振附近类碱土金属原子的杂质态问题

近年来,碱土金属原子和类碱土金属原子体系的研究成为冷原子物理的研究热点之一.特别是最近在~(173)Yb原子中发现的轨道Feshbach共振,使得研究有强相互作用的碱土金属和类碱土金属原子系统成为可能,极大扩展了此类原子体系的研究范围.本文介绍了~(173)Yb费米气体在轨道Feshbach共振附近的杂质态问题.在此问题中,位于~3P0态的杂质原子与处于基态的背景费米海相互作用,并在费米海表面产生分子态或极化子态.本文使用试探波函数的研究方法,首先对分子态和吸引极化子态进行介绍,并重点描述了分子态与吸引极化子态间的转变.其次归纳总结了排斥极化子态的相关性质,如有效质量、衰变率等.然后考虑双费米面情况,介绍在闭通道中引入另外一个费米面对系统产生的影响.最后简要介绍二维~(173)Yb费米气体中的杂质态问题.     

热化学反应在矿物原料发射光谱分析上的应用

在原子发射光谱分析方法中,利用碳电极中所发生的热化学反应来降低分析检出限,是一个简便而有效的途径。这个方法的实质是:矿物原料中的被测元素与加入的热化学试剂,在室电极中,在高温电弧加热的条件下,发生异相化学反应。使杂质元素转变为易挥发的化合物。从而实现基体元素与杂质元素的有效分离。使电弧等离子体中痕量杂质元素的原子浓度相对于基体原子有很大的提高。因此,杂质元素谱线就大为增强,而由于基体元素所造成的光谱背景则大为减弱。因而使分析检出限得到极大的改善。碳电极中的热化学反应能否发生,以及反应进行的快慢程度,可根据热力学定律的计算,从反应前后的自由能变化来进行判断。我们从热力学的角度出发,同时考虑到反应动力学方面的因素,找到了适用于矿物原料中某些杂质元素的相适的热化学试剂和适宜的反应条件。并在实际分析中取得了满意的结果。     

关于Xα-SW自洽计算中原子半径的确定

本文利用SCF-X_α-SW原子集团(Cluster)方法研宄了半导体硅中杂质的电子结构。研究表明,硅中杂质电子态与Cluster中原子球半径的选取密切相关。本文提出两条原则来确定原子球的半径:1)调节Cluster中基质原子球的半径大小应以晶体能带结构的特点为标准,2)Cluster总能量极小原理可以精确决定杂质原子球的半径。对硅中浅杂质锑和深杂质钯的电子结构计算表明上述原则是正确的。     

Ti、Cr对钒抗氧化性能影响的第一性原理研究

高温氧化是限制钒合金应用的主要原因之一。利用第一性原理计算了Ti、Cr杂质原子掺入钒基体后,O在钒合金中的杂质形成能的变化。结果表明：O杂质原子在钒中占据八面体间隙位更稳定,且杂质形成能为-4.65eV,Ti掺杂会降低O的杂质形成能,使O在晶体内部扩散更容易,Cr掺杂的情况与Ti掺杂相反。并且还计算了体系电子结构、布局分布和电荷密度,进一步分析所得到的结论与杂质形成能的计算结果一致。     

ZnS掺Mn的电子结构研究

 用自旋极化的LSD-LMTO（Local-Spin-Density Linear Muffin-Tin-Orbital Method）方法，对ZnS掺入Mn发光中心的电子结构进行了大型超原胞模拟计算。在自洽收敛的条件下，先对纯ZnS调节计算参数（原子球、空球占空比），使计算的带隙E_g=3.23 eV；然后用原子球替代方式自洽计算杂质密度在E_g中的相对位置，模拟计算了在六角结构ZnS中掺入不同浓度的Mn杂质后有关的杂质能级在E_g中的相对位置。计算结果表明：（1）单个缺陷的杂质能级性质与配位场理论结果相符合，直接用杂质态密度来表示；（2）掺入杂质的浓度对杂质能级位置的影响不大，这与实验结果相一致。     

Ti、Cr对钒抗氧化性能影响的第一性原理研究

高温氧化是限制钒合金应用的主要原因之一。利用第一性原理计算了Ti、Cr杂质原子掺入钒基体后，O在钒合金中的杂质形成能的变化。结果表明：O杂质原子在钒中占据八面体间隙位更稳定，且杂质形成能为-4.65eV，Ti掺杂会降低O的杂质形成能，使O在晶体内部扩散更容易，Cr掺杂的情况与Ti掺杂相反。并且还计算了体系电子结构、布局分布和电荷密度，进一步分析所得到的结论与杂质形成能的计算结果一致。     

Inadvertent impurity sheets in semiconductors

It is shown that energy levels of impurity pairs and clusters evolve to successively deeper levels as the spatial separation of the impurity atoms decreases. In particular, it is shown that clustering can drive an ordinary shallow dopant, such as a Si donor in GaAs, to a deep, localized level. Such evolution is illustrated by considering clusters of up to five Si atoms as their concentration increases. These results are obtained using a tight binding embedded cluster whose Hamiltonian is derived from a tight-binding Green's function. Going to the limit of a two-dimensional impurity sheet, a Si impurity sheet in GaAs is shown to be deep and to have an indirect bandgap. The impurity sheet results are obtained by use of a tight-binding supercell technique.     

Obstacles for one-dimensional migration of interstitial clusters in iron

Interstitial clusters are known to cause frequent one-dimensional (1D) jumps (stepwise positional changes) under electron irradiation around room temperature. The distance of 1D jumps in iron was examined in detail through in-situ observation using high-voltage electron microscopy. The 1D jump distance was found to be longer for smaller clusters in specimens of higher purity, although the distance did not depend on the irradiation beam intensity and electron energy. The distribution of the 1D jump distance was well described by the distribution of the free path of interstitial clusters migrating through randomly distributed impurity atoms. The 1D jump process is considered as fast 1D diffusion of interstitial clusters at low activation energy from the point where the cluster detrapped from an impurity atom to the point where the cluster was trapped again by another impurity. Electron irradiation provides a trigger for causing 1D migration by detrapping of clusters from impurity atoms.     

含杂六角密积结构原子簇Al12M的电子结构

本文用多重散射波(Xα-SW)法对含3d族过渡金属杂质的六角密积(hcp)结构原子簇Al₁₂M(M为Cr,Mn,Fe,Co和Ni)的电子结构作自洽计算。结果表明,杂质的存在对体系的费密能级附近的电子态有重要的影响。体系的一些重要性质,如电离势并非随杂质原子序的变化作单调变化。 关键词：     

Three impurity cluster in a diatomic linear chain

The modes of vibration of a three impurity cluster in a diatomic linear chain is studied. The configuration of the three impurity atoms is such that two of these go into next nearest neighbour sites in one of the sub-lattices whereas the third occupies the central in between site in the other sub-lattice. New local, gap and inband modes are seen to exist, besides the ones corresponding to the impurity pairs. A new feature which appears is that the frequencies of some of the pair modes remain totally unaffected in the presence of the third impurity atom.     

Computed positron lifetimes in vacancies and vacancy-iron clusters in gold

Annihilation characteristics are calculated for positrons trapped in clean and impurity decorated vacancy clusters in Au. The positron lifetime depends strongly on the structure of the clusters. In a strongly relaxed vacancy cluster, the lifetime can become smaller than the lifetime in a single vacancy. The substitution of some neighbour atoms of a vacancy cluster by Fe atoms has only a minor effect on the positron lifetimes.     

Local vibrations in fcc crystals with two-parametric substitutional impurities

The threshold parameters of defects (the mass defect and the relative change in the force constants) are determined at which local vibrations start to occur in an fcc crystal with substitutional impurities. The characteristics of local vibrations are investigated, and the influence of the defect parameters on the frequency of local vibrations and their decay rate with distance from the impurity atom is analyzed. The frequencies and the intensities of local vibrations are calculated for the nearest neighboring atoms of an impurity, which, combined with the impurity atom, form a defect cluster.     

SC-molecular/cluster calculations of the electric field gradient on 5sp-impurities (Ag-Xe) in cadmium — Volume and surface effects

The electric field gradient (EFG) on impurity atoms (Ag-Xe) in hcp Cd are calculated within the SC local density molecular/cluster approach using 27 atoms. The systematic trend and change of sign with increasing impurity charge, is well reproduced and explained by a successive population of hybridized p_z and p_x, p_y orbitals. Results on the volume and c/a dependence of the EFG will also be presented, as well as on the surface EFG.     

Electronic and geometric structure of doped rare-gas clusters: surface, site and size effects studied with luminescence spectroscopy

The electronic and geometric structure of rare gas clusters doped with rare-gas atoms Rg = Xe, Kr or Ar is investigated with fluorescence excitation spectroscopy in the VUV spectral range. Several absorption bands are observed in the region of the first electronic excitations of the impurity atoms, which are related to the lowest spin-orbit split atomic ³P₁ and ¹P₁ states. Due to influence of surrounding atoms of the cluster, the atomic lines are shifted to the blue and broadened (“electronical cage effect”). From the known interaction potentials and the measured spectral shifts the coordination of the impurity atom in Ar_N, Kr_N, Ne_N and He_N could be studied in great detail. In the interior of Kr_N and Ar_N the Xe atoms are located in substitutional sites with 12 nearest neighbours and internuclear distances comparable to that of the host matrix. In Ne_N and He_N the cluster atoms (18 and 22, respectively) arrange themselves around the Xe impurity with a bondlength comparable to that of the heteronuclear dimer. The results confirm that He clusters are liquid while Ne clusters are solid for N≥ 300. Smaller Ne clusters exhibit a liquid like behaviour. When doping is strong, small Rg_m-clusters (Rg = Xe, Kr, Ar, m≤10 ²) are formed in the interior sites of the host cluster made of Ne or He. Specific electronically excited states, assigned to interface excitons are observed. Their absorption bands appear and shift towards lower energy when the cluster size m increases, according to the Frenkel exciton model. The characteristic bulk excitons appear in the spectra, only when the cluster radius exceeds the penetration depth of the interface exciton, which can be considerably larger than that in free Rg_m clusters. This effect is sensitive to electron affinities of the guest and the host cluster.     

Electronic structure of Al clusters containing 3 d impurity atoms: Fe, Co, and Ni

The size dependence of the electronic structure of Al clusters containing 3d impurity atoms, Fe, Co and Ni, has been self-consistently calculated within the model of an atom built-in in a spherical jellium cluster and the local-density functional theory. It is found that the electronic structure of Al jellium clusters containing an impurity 3d atom at the center periodically changes with an increase in cluster size.     

Spin ordering in semiconductor heterostructures with ferromagnetic δ layers

The magnetic properties of a magnetic-metal δ layer placed in a nonmagnetic nondegenerate semiconductor matrix are studied theoretically. The diffusion-induced spread of the δ layer, which is inevitable during δ doping, is taken into account, and a model is proposed in which this layer consists of a thin core enriched in metal atoms and a smeared periphery depleted in metal atoms. The exchange and potential scattering of carriers by the core causes confinement states in the form of two-dimensional spin-polarized sub-bands inside the energy gap of the semiconductor. The mechanism of the indirect exchange between impurity spins located in the strongly dilute peripheral region of the δ layer through partly filled confinement states is analyzed. In the case of a ferromagnetic core, impurity spins are oriented along (or opposite to) the core magnetization owing to carrier polarization on the confinement states. The magnetic configuration of impurity spins at the periphery of the δ layer is phenomenologically studied with allowance for the confinement mechanism of the interaction of impurity spins and the superexchange through the deep states in the semiconductor matrix.