通过关键词查论文: Density of States (DOS)

文章题目页数

作者: E. Belin, Z. Dankhazi, D. Mayou, G. Trambly de Laissardière
395
作者: X.H. Yan, J.R. Yan, Y.P. Mei
427
作者: Jian Sun, Xue Song Sun, Feng Sun, Bin Jiang, David John Smith
摘要: The bonding character of Laves phases TiCr2 and TiCo2 has been investigated by electron energy loss spectroscopy and ab-initio calculations. The results revealed the hybridization between the transition-metal atoms in Laves phases. The stronger Cr-Cr (Co-Co) bonding along the Kagome net forms a tetrahedral electronic network in the C15 TiCr2 (TiCo2) structure. This was discussed with the mechanical properties of Laves phases.
725
作者: M. Zaghdoudi, M.M. Abdelkrim, M. Fathallah, T. Mohammed-Brahim, F. Le Bihan
摘要: The optical and electrical properties of undoped and low doped polycrystalline silicon films deposited by LPCVD technique are analysed. Photothermal deflexion spectroscopy, and electrical conductivity in the temperature range 50- 475 K are used. The effect of low phosphorus doping on the density of defects, electrical parameters and hopping conduction are examined and interpreted in conjunction with the passivation of defects by the introduction of phosphorus atoms. The density of states at the Fermi level is also calculated.
305
作者: Mei Jie Yang, Jing Bai, Ze Li, Teng Fei Qiu
摘要: The effects of Cu addition on the crystal structure, phase stability and magnetic properties of Ni8Mn4-xGa4Cux (x=0, 0.5, 1, 1.5 and 2) ferromagnetic shape memory alloys are systematically investigated by first-principles calculations. The formation energy results indicate that the added Cu preferentially occupies the Mn sites in Ni2MnGa alloy. The formation energy results indicate that ferromagnetic austenite is more stable than the paramagnetic one. The ferromagnetic state becomes instable and paramagnetic state becomes more stable when Mn is gradual substituted by Cu. Furthermore, the electronic density of states gives rise to the difference in the magnetic properties.
3
作者: Ahmad Puaad Othman, G.K.A. Gopir, Hamizah Basri
摘要: A computational study using the density fuctional through linear augmented plane wave (LAPW) and gradient generalized approximation (GGA) methods on the electronic properties of cadmium telluride (CdTe) in two modes namely with relativistic effect and non-relativistic effect is presented. Two electronic properties were obtained and compared between the computation with and without the relativistic effects. Firstly, plots of density of states were produced which were for the total CdTe. The total DOS showed that the conduction band was dominated by the states of Te atom, whereas the valence band is dominated by the states of Cd atom. Secondly, the total band structure plot obtained showed that the direct energy band gap, Eg calculated value with relativistic effect was about 1.0 eV while the non-relativistic effect value was 1.8 eV.
357
作者: A.E. Merad, M.B. Kanoun
摘要: The Cr2AlC and V2AlC nanolayered ternary carbides are studied by performing APW-lo ab initio total energy calculations within the recent Wu-Cohen generalized gradient approximation GGA. Using full relaxation procedure of the volume and the atomic positions we obtained the structural parameters and electronic structure of the optimization hexagonal. Results were compared with the experimental ones. Interesting features are deduced. In fact, we have shown why these materials are conductors.
239
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