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981.
We investigate the structural, phase transition and elastic properties of SnO2 in the rutile-type, pyrite-type, ZrO2-type and cotunnite-type phases by the plane-wave pseudopotential density functional theory method. The lattice constants, bulk modulus and its pressure derivative are well consistent with the available experimental and other theoretical data. Also, we find that the rutile→pyrite, pyrite→ZrO2 and ZrO2→cotunnite phase transition occur at 12.9, 59.1 and 111.1 GPa, which are in better agreement with the experimental results than those of Gracia et al. (2007). Moreover, we obtain the pressure dependences of elastic constants for the four structures.  相似文献   
982.
Li2O-ZrO2-SiO2: Ho3+ glasses mixed with three interesting d-block elemental oxides, viz., Nb2O5, Ta2O5 and La2O3, were prepared. Optical absorption and photoluminescence spectra of these glasses have been recorded at room temperature. The luminescence spectra of Nb2O5 and Ta2O5 mixed Li2O-ZrO2-SiO2 glasses (free of Ho3+ ions) have also exhibited broad emission band in the blue region. This band is attributed to radiative recombination of self-trapped excitons (STEs) localized on substitutionally positioned octahedral Ta5+ and Nb5+ ions in the glass network. The Judd-Ofelt theory was successfully applied to characterize Ho3+ spectra of all the three glasses. From this theory various radiative properties, like transition probability A, branching ratio βr and the radiative lifetime τr, for 5S2 emission levels in the spectra of these glasses have been evaluated. The radiative lifetime for 5S2 level of Ho3+ ions has also been measured and quantum efficiencies were estimated. Among the three glasses studied the La2O3 mixed glass exhibited the highest quantum efficiency. The reasons for such higher value have been discussed based on the relationship between the structural modifications taking place around the Ho3+ ions.  相似文献   
983.
Compared to experiment, the adsorption energies, bonding properties, and electronic structure of two different Al2O3/B4C bridge sites with seven different Al2O3 surfaces are investigated by ab initio periodic density functional theory. The Al2O3/B4C ceramic sintered in Ar is synthesized and measured by XRD and TEM. The calculated results reveal that the densification of O_bridge site of Al2O3/B4C surface is better than that of Al_bridge. The Al2O3 (1 1 3)/B4C with O_bridge is the most favorable and stable. The electronic structure shows that the electron hybridization exists between Al, O atoms and C, B atoms. The results indicate that the calculated results are in good agreement with the experiment.  相似文献   
984.
The electronic properties of RO2 (R=Si, Ge, Sn and Pb; a group IVA element) compounds in rutile structure have been calculated using WIEN2k implementation of full potential linearized augmented plane wave (FPLAPW) method. The exchange and correlation (XC) effects are taken into account by an orbital independent modified Becke Johnson (MBJ) potential as coupled with Local Density Approximation (LDA) for all the compounds except for PbO2 where only Generalized Gradient Approximation (GGA) is considered for the same. We predict a direct band gap in all these compounds with continuous decrease as the atomic size of IVA element increases such that there is an appearance of semimetallic band structure for the last compound, PbO2. The largest band gap (7.66 eV) has been found for SiO2, which governs its insulating nature. We observe that MBJLDA results for band gaps of these compounds are far better than those obtained using GGA and Engel-Vosko's GGA (EV-GGA). A very good agreement is observed between MBJLDA band gaps with corresponding experimental values as compared to other calculations. The electronic band structures are also analyzed in terms of contributions from various electrons.  相似文献   
985.
The structural, elastic and electronic properties of Ti2SiN were studied by first-principle calculations. The calculated bond lengths of Ti-Si and Ti-C are 2.65 and 2.09 Å, respectively. The results show Ti2SiN is mechanically stable, and its bulk modulus B, shear modulus G, Young's modulus E, Poisson's ratio μ and anisotropy factor A are determined to be 182 GPa, 118 GPa, 291 GPa, 0.233 and 1.57, respectively. The calculated electronic structure indicates that Ti2SiN is anisotropic and conductive.  相似文献   
986.
Using the first principles method based on the density functional theory, we investigated the effect of hydrogen-doping on bonding properties of Ti3SiC2. The formation energies of hydrogen interstitials in three possible positions were calculated. The results show that hydrogen favors residing near the (0 0 1) Si plane. In these positions, hydrogen is hybridized most with 1s states of lattice atoms (Si and C), instead of Ti. The presence of hydrogen does not substantially influence the bonding nature of Ti3SiC2; chemical bonding is characterized by the hybridizations of Ti d-Si p and Ti d-C p states, and yields high strength. This is contrary to hydrogen-doping in transition metals, where the electron of hydrogen fills in the d bands of the metals and, as a consequence, decreases the cohesive strength of the lattice.  相似文献   
987.
988.
传统(e,2e)谱学已成为研究原子和分子电子结构和电离机制的强有力工具之一,本文首先简要回顾了迄今国内外传统(e,2e)谱学研究的历史和现状。然后,再重点介绍近几年开展极化(e,2e)碰撞电离研究的进展。  相似文献   
989.
990.
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