Influence of the initial electronic state on minima of high-order harmonic spectrum radiated from hydrogen molecular ion

We theoretically investigate the high-order harmonic generation of the one-dimensional hydrogen molecular ion at fixed intermediate internuclear distance, driven by a multicycle laser field. Our results show that the initial electronic state of the hydrogen molecular ion affects the modulation of the high-order harmonic spectrum, especially the positions of the minima. Based on the two-state model, the underlying physical mechanism of the minimum is analyzed and discussed.Further analysis shows that the different positions of the minima in the different initial electronic states can be understood via the different interferences of the two phase-adiabatic states at the ionization times.     

Axial configuration of Z+2-centres in Ca doped KCl

It is shown that optimum positions of the Z⁺₂-centres electron with minimum ground state energy are situated off the vacancy centre towards the Ca²⁺ ion. At these intermediate positions, the calculated transition energies in absorption are in better agreement with the experimentally assigned values. Energy levels were calculated numerically using perturbation theory, the point ion model forces the defect electron to “collapse” into the Ca²⁺ ion but the inclusion of core repulsions from the modified Bartram, Stoneham and Gash ion-size corrections removes this anomalous behaviour and predict electronic concentration at about 0.3 of the nearest neighbour distance from the vacancy centre in comfirmation of the Paus and Schen model for the Z⁺₂-centre.     

Luminescent properties of Yb-doped monoclinic yttrium polyphosphates

Yb³⁺-doped monoclinic yttrium polyphosphate Y(PO₃)₃ powder compounds were synthesized and were characterized by X-ray diffraction, IR absorption spectroscopy and Raman scattering spectroscopy.An attempt to use Yb³⁺ ion as structural probe is carried out to investigate the site occupation. Yb³⁺ emission and fluorescence decay studies were carried out both at low and room temperatures. The interpretation of electronic energy level positions has been done by using the comparison of emission spectra with those of vibronic sideband energy positions from Raman scattering spectroscopy.The spectroscopic results are discussed and correlated with the data of the already known monoclinic structure of Y(PO₃)₃ where four slightly different octahedral sites are available for the trivalent rare earth ion.     

A channeled ion energy loss study of the surfactant-mediated growth of Ge on Si(100)

Scattered ion energy distribution for the system Sb/Ge/Si(100) are studied using transmission ion channeling. One monolayer (ML) of Sb was deposited on the clean Si(100) surface prior to deposition of one ML of Ge at 350°C. Experimental energy distributions for the <100>, {110}, and “random” directions are compared with simulated energy distributions obtained by overlapping trial absorbate positions (relative to bulk positions) with ion positions in the channel at the beam-exit surface. Ion positions and energies are calculated via a Monte Carlo simulation of channeling that incorporates a model for channeled ion energy loss. We find that the energy distributions clearly show that the surfactant, Sb, moves to the surface upon Ge deposition at 350°C. Further, our results are consistent with the sites recently reported by Grant et al. [Surf. Sci. 316 (1994) L1088], for Sb deposited on Ge/Si(100), namely, tilted Sb dimers on Ge asymmetrically displaced from bulk sites.     

Energy deposition and penetration depth of heavy ions in the electronic stopping region

Previous calculations of spatial moments over the distribution of ion ranges and bombardment damage have been extended into the range of ion energies where electronic stopping is important. Numerical solutions are given of well-known integral equations, under the assumption of Thomas-Fermi scattering and velocity-proportional electronic stopping, for equaI masses of ion and target and five values of the electronic stopping constant, over a range of four decades of ion energy. The results are compared with experimental damage distributions, with good success. Implications on sputtering are mentioned briefly.     

接触构型及电极距离对4,4’-二巯基二苯醚分子电输运性质的影响

利用从头计算方法和弹性散射格林函数的方法,对4,4'-二巯基二苯醚分子电输运特性的研究结果显示,分子与电极之间接触点的构型以及两电极之间的距离对4,4'-二巯基二苯醚分子的电输运性质都有很大影响.电流随电极距离的变化与耦合系数的变化存在着密切关系.分子末端硫原子处于金原子的顶位上时电流的开启电压很小,而处在金(111)面的空位上时约有1.0V左右电流禁区.与实验结果相比,硫原子更可能处在金(111)面的空位上方.     

Hybrid functional electronic structure of PbPdO?, a small-gap semiconductor

PbPdO?, a ternary compound containing the lone pair active ion Pb2? and the square planar d?Pd2? ion, has attracted recent interest because of the suggestion that its electronic structure, calculated within density functional theory using either the local density or the generalized gradient approximation, displays zero-gap behavior. In light of the potential ease of doping magnetic ions in this structure, it has been suggested that the introduction of spin, in conjunction with zero band gap, can result in unusual magnetic ground states and unusual magnetotransport. It is known that most electronic structure calculations do not properly obtain a band gap even for the simple oxide PdO, and instead obtain a metal or a zero-gap semiconductor. Here we present density functional calculations employing a screened hybrid functional which correctly obtain a band gap for the electronic structure of PdO. When employed to calculate the electronic ground state of PbPdO?, a band gap is again obtained, which is consistent with both the experimental data on this compound, as well as a consideration of valence states and of metal-oxygen connectivity in the crystal structure. We also present comparisons of the absolute positions (relative to the vacuum level) of the conduction band minima and the valence band maxima in α-PbO, PdO and PbPdO?, which suggest ease of p-type doping in PbPdO?, that has been observed even in nominally pure materials.     

Interpretation of Mn2+ EPR spectra in disordered Materials

It is interesting to be able to estimate the values of the zero-field splitting parametersD andE appearing in the spin Hamiltonian of the Mn²⁺ ion in disordered materials, such as glass and polycrystalline samples. Since the electronic spin of the Mn²⁺ ion is 5/2 (>1/2), it is able to interact with the crystalline electric field of the environment to provide information on its surroundings. The present work attemps to interpret the intensities and positions of both the allowed and hyperfine forbidden EPR lines of the Mn²⁺ ion in disordered materials. First, a discussion is presented of the analytical expressions for the intensities and positions of the EPR lines in a monocrystal, which are then exploited by averaging to describe the expected behavior in disordered materials in order to estimate the values of the parametersD andE. The discussion is thereafter generalized to use computer simulations to generate Mn²⁺ EPR spectra in glassy and polycrystalline media. The effects of distribution ofD andE parameters and expected singularities in Mn²⁺ EPR spectra on the resulting EPR spectra in disordered materials are considered. Some published results are included to illustrate the application of the techniques described in this paper.     

Ab initio thermodynamic characteristics of the formation of oxygen vacancies,and boron,carbon, and nitrogen impurity centers in anatase

Using the ab initio projector augmented wave (PAW) method, calculations are performed for the electronic energy-band structure of titanium dioxide having the structure of anatase doped with boron, nitrogen, and carbon. Thermodynamic characteristics are determined for the formation of impurity centers, such as the preference energy for the interstitial position, the energy of impurity oxidation, and the energy of oxygen vacancy formation. It is shown that under the conditions of thermodynamic equilibrium the interstitial position of boron atoms is stable, whereas carbon atoms, depending on the oxygen pressure, can occupy both interstitial positions and substitutional positions of oxygen atoms, and nitrogen atoms replace oxygen atoms. It is shown that the presence of oxygen vacancies promotes the thermodynamic stability of carbon and nitrogen atoms. The obtained densities of electronic states correspond to ESR spectroscopy data, which indicates the presence of spin-polarized electrons in the states of the oxygen vacancy.     

Effects of a donor on the bond property of quantum-dot molecules

Within the framework of effective mass approximation, we have calculated the electronic structure of the two laterally coupled quantum dots with a donor by the finite element method. The calculated results show that the bond states of quantum-dot molecules are quite sensitive to the donor positions. By varying the donor position, the transition from covalent to ionic bond state is realized for some electronic states. Some extreme cases are also discussed for comparison.     

Near-edge X-ray absorption fine-structure studies of GaN under low-energy nitrogen ion bombardment

The electronic structure of p-type GaN layers exposed to low-energy nitrogen ion bombardment was studied by near-edge X-ray absorption fine-structure (NEXAFS) spectroscopy. It was found that ion bombardment lead to the creation of states lying below the nitrogen absorption edge which posses p-symmetry. These states are attributed to nitrogen interstitials with different local topologies created during ion bombardment. Furthermore, the NEXAFS spectra also shows the development of a strong -resonance above the absorption edge with increasing incident nitrogen ion energy. This peak is attributed to the formation of molecular nitrogen at interstitial positions, arising from a build up of nitrogen ions on these sites.     

Theory of electron mediated Mn-Mn interactions in quantum dots

We present a theory of interaction of magnetic Mn ions depending strongly on the number (Ne) of electrons in a quantum dot. For closed electronic shells, we derive the RKKY interaction and its dependence on magnetic ion positions, quantum dot energy quantization omega0, and the number of filled shells Ns. For partially filled shells, the many-electron magnetopolaron effect leads to effective carrier mediated ferromagnetic Mn-Mn interactions. The dependence of the magnetopolaron energy on magnetic ion positions, quantum dot energy quantization omega0, and the number of electrons Ne is predicted.     

Studies of the doubly degenerate product Jahn-Teller system

The static product Jahn-Teller (JT) system with two doubly-degenerate electronic open shells coupling to a single e-mode is further studied in the electronic space using the isostationary function method and the energy minimization procedure. These effects are vividly described by the coupling of two electronic vectors that belong to two different E-spaces. The energy levels in the trough positions are also investigated and it is found that the two doubly degenerate electronic levels are generally lifted by the product JT coupling.      

Computational screening of doping schemes for LiTi2(PO4)3 as cathode coating materials

In all-solid-state lithium batteries,the impedance at the cathode/electrolyte interface shows close relationship with the cycle performance.Cathode coatings are helpful to reduce the impedance and increase the stability at the interface effectively.LiTi2(PO4)3(LTP),a fast ion conductor with high ionic conductivity approaching 10^-3S·cm^-1,is adopted as the coating materials in this study.The crystal and electronic structures,as well as the Li^+ion migration properties are evaluated for LTP and its doped derivatives based on density functional theory(DFT)and bond valence(BV)method.Substituting part of Ti sites with element Mn,Fe,or Mg in LTP can improve the electronic conductivity of LTP while does not decrease its high ionic conductivity.In this way,the coating materials with both high ionic conductivities and electronic conductivities can be prepared for all-solid-state lithium batteries to improve the ion and electron transport properties at the interface.     

PS(X~2Π_r)基态势能函数与光谱常数研究

根据群论及原子分子反应静力学的有关原理,推导了PS基态分子电子态及其合理的离解极限.采用Gaussian 03软件中的密度泛函理论B3LYP和B3P86结合6-311++G(3df,3pd)、6-311++G、6-311G(3df,3pd)、cc-p VTZ和D95基组,对PS分子基态平衡结构和谐振频率进行了计算.通过比较计算结果,发现B3P86方法结合cc-p VTZ基组计算所得结果与实验值最接近.在该水平下对PS分子的基态进行了单点势能扫描计算,利用正规方程组拟合三参数的Murrell-Sorbie函数和修正的Murrell-Sorbie+C6函数,得到了基态PS分子完整的势能函数与相应的光谱常数ωe、ωexe、Be和αe的值.计算结果表明,利用三参数的Murrell-Sorbie函数计算所得的光谱常数与实验数据吻合得更好.     

Effects of increasing number of rings on the ion sensing ability of CdSe quantum dots: a theoretical study

A computational study on the structural and electronic properties of a special class of artificial atoms, known as quantum dots, has been carried out. These are semiconductors with unique optical and electronic properties and have been widely used in various applications, such as bio-sensing, bio-imaging, and so on. We have considered quantum dots belonging to II–VI types of semiconductors, due to their wide band gap, possession of large exciton binding energies and unique optical and electronic properties. We have studied their applications as chemical ion sensors by beginning with the study of the ion sensing ability of (CdSe) _n (n?=?3, 6, 9 which are in the size range of ~?0.24, 0.49, 0.74 nm, respectively) quantum dots for cations of the zinc triad, namely Zn²⁺, Cd²⁺, Hg²⁺, and various anions of biological and environmental importance, and studied the effect of increasing number of rings on their ion sensing ability. The various structural, electronic, and optical properties, their interaction energies, and charge transfer on interaction with metal ions and anions have been calculated and reported. Our studies indicate that the CdSe quantum dots can be employed as sensors for both divalent cations and anions, but they can sense cations better than anions.     

First-principles study of LiBaF3 crystals containing interstitial fluoride

The positions of the interstitial fluoride atoms in LiBaF₃ crystal are simulated by GULP. It is found that the formation energy is low when interstitial fluoride atoms at the center of the edge of the cube formed by Ba ions. The electronic structures and absorption bands for the perfect LiBaF₃ crystal and the LiBaF₃ crystal containing interstitial fluoride have been calculated using density functional theory code CASTEP. It is predicted that the interstitial fluoride atom combine with a formal lattice fluoride ion forming H center causes the 320 nm absorption band.     

A further study on the electronic structure and spectrum of ethylene

Calculations on the lower electronic states, ionization potential and electron affinity of ethylene are carried out by a semi-empirical ASMO method including configuration interaction. The carbon-carbon sigma bonding electrons are explicitly included. One-centre quantities for ethylene, ethylene negative ion and ethylene positive ion are evaluated from atomic valence-state energies, taking account of changes in effective nuclear charges of the corresponding states. Two-centre electronic repulsion integrals are determined by interpolation between theoretical values for distant nuclear separations and one-centre repulsion integrals obtained; two-centre core integrals are computed purely theoretically. Good agreement between calculated and observed values is obtained. Although preferential stabilization of the ion cannot be expected from sigma-pi configuration interaction, it is shown that the reorganization of the electronic sub-structure of the atom upon ionization plays a significant role.     

A theoretical analysis of the TiO2/Sn doped (1 1 0) surface properties

We have used the periodic quantum-mechanical method with density functional theory at the B3LYP level in order to study TiO₂/Sn doped (1 1 0) surfaces and have investigated the structural, electronic and energy band properties of these oxides. Our calculated relaxation directions for TiO₂ is the experimental one and is also in agreement with other theoretical results. We also observe for the doped systems relaxation of lattice positions of the atoms. Modification of Sn, O and Ti charges depend on the planes and positions of the substituted atoms. Doping can modify the Fermi levels, energy gaps as well as the localization and composition of both valence and conduction band main components. Doping can also modify the chemical, electronic and optical properties of these oxides surfaces increasing their suitability for use as gas sensors and optoelectronic devices.     

发射光谱法研究无极灯等离子体参数分布

使用电感耦合放电装置和拍型明泡,以氩-汞混合气体作为工作气体,在低气压下点亮了无极灯.利用发射光谱法,研究了无极灯点灯5s时的电子温度和电子密度随轴向和径向位置的变化规律.等离子体电子温度变化通过分析Ar原子425.9和750.4nm谱线强度比值获得,等离子体电子密度的变化通过分析Ar原子750.4nm谱线强度变化得到...