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Positron Characteristics in Cadmium and Zinc Chalcogenides

Communications in Theoretical Physics 2016年第5期65卷 617-621页

作者： n.bouarissa Z.Rouabah C.Champion Laboratory of Materials Physics and its Applications University of M’sila Laboratoire Materiaux et Systemes Electroniques Universite de Bordj-Bou-Arreridj Universite de Bordeaux 1 CNRS/IN2P3 Centre d’Etudes Nucleaires de Bordeaux-Gradignan (CENBG)

Electron energy levels and positron states have been calculated for cadmium and zinc chalcogenide compounds within the pseudo-potential approach and the independent particle ***,the present contribution deals with the electron and positron chemical potentials allowing the calculation of the positron affinity to different materials of interest and hetero-structures formed by these ***,we here determine the positron diffusion constant by means of the positron deformation *** attempt has been made to scale positron affinity and diffusion constant with the lattice constant and the band gap energy,*** scaling is found to be not *** information gathered by the present study is of prime importance for a better understanding of positron trapping at interfaces and precipitates and should be useful in slow positron beam experiments.

关键词： positron affinity positron diffusion constant chalcogenides interfaces hetero-structures

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Structural, elastic and electronic properties for M_2 XC (M=Ti and Cr, X=Ga and Al) phases from ab initio calculations

引用

Acta Metallurgica Sinica(English Letters) 2011年第4期24卷 255-270页

作者： B. Ghebouli M.A. Ghebouli M. Fatmi n. bouarissa M. Benkerri I.A. Ibrahim Laboratory of Study of Surfaces and Interfaces of Solids Materials Department of Physics Faculty of Science University of Setif Department of Physics University Center Research Unit on Emerging Materials Ferhat Abbas University of Setif Department of Physics Faculty of Sciences King Khalid University Central Metallurgical Research and Development Institute P.O. Box: 87 Helwan 11424 Cairo Egypt

The first-principles study of the structural, elastic and electronic properties of the M2XC phases depending on the type of M transition metal （M are Ti and Cr） and on X （X are Ga and A1） was reported. The calculations are performed using the pseudo-potential plane-wave approach in both the local density and generalized gradient approximations. The elastic constants are calculated using the static finite strain technique. Features such as structural and elastic parameters, Debye tem- perature, sound velocities and their pressure dependence have been investigated. In agreement with experimental and previous theoretical findings, it is found that the compressibility along a and c axis depends on the valence electron concentration （VEC）. Correlations revealing the governing role of the X and M elements on the machinability indices of the material have been examined. The electronic properties have been discussed in terms of chemical bonding showing that bonding is due to Md-Cp and Md-Xp hybridizations. M-C bonds are stiffer than M-X ones and A1-Ti （Cr-C） bonds are stiffer than those corresponding to Ti-C （A1-Cr）. It is shown that the stiffness of the M-X and M-C bonds increases with increasing the number of VEC.

关键词： M2XC phases ab initio Pressure effect Band structures

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