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991.
Recent experiment shows that scandium (Sc) can make a good performance contact with carbon nanotubes (CNTs) to fabricate n-type field effect transistor (n-FET). We study the Schottky barrier (SB) of scandium (Sc) and palladium (Pd) with a (8,0) single-wall CNT (SWCNT) using first-principles calculation. It is found that the p-type SB height (SBH) of the Pd-CNT contact is about 0.34 eV, which is in good agreement with the experimental data. For the Sc-CNT contact, an n-type contact is formed and the SBH is about O.08eV in agreement with the experimental observations. Our calculation demonstrates that by contacting CNT with Pd and Sc, p-FET and n-FET can be fabricated, respectively. The dipole effect at the interface is used to explain our result. 相似文献
992.
Li- Site and Metal-Site Ion Doping in Phosphate-Olivine LiCoPO4 by First-Principles Calculation 下载免费PDF全文
We present a first-principles investigation of the crystal and electronic structure as well as the average insertion voltage of the Li-site (by Na and Cr) and metal-site (by isovalent Ni, Zn, Ca, Mg and Mn and aliovalent Cu, Al, In, Mo and Zr) doped LiCoPO4. The results show that both the Li-site doping and metal-site doping may reduce the volume change of the material during Li extraction/reinsertion process. The metal doped at Li-site will block the path of Li ion diffusion. The doping by aliovalent transition metals will introduce defect levels in the energy band. It could influence the conductivity insertion voltage. 相似文献
993.
First-principles local density functional calculations are presented for the compounds ZnGa2X4 (X = S, Se). We investigate the bulk moduli and electronic band structures in a defect chalcopyrite structure. The lattice constants and internal parameters are optimized. The electronic structures are analysed with the help of total and partial density of states. The relation between the cohesive energy and the unit cell volume is obtained by fully relaxed structures. We derive the bulk modulus of ZnGa2Xa by fitting the Birch-Murnaghan's equation of state. The extended Cohen's empirical formula agrees well with our ab initio results. 相似文献
994.
Phase Transition and Thermodynamics of Ruthenium Diboride via First-Principles Calculations 下载免费PDF全文
The pressure induced phase transitions of RuB2 from the OsB2-type structure to the ReB2-type structure are investigated by first-principles calculations based on the plane-wave basis set with the generalized gradient ap- proximation for exchange and correlation. It is found that the phase transition occurs at 18.6 GPa. We predict the phase transition from the OsB2-type RuB2 to the ReB2-type RuB2 at high temperatures for the first time. The dependences of the heat capacity, thermal expansion coefficient, and the Grüneisen parameter on pressure and temperature for OsB2-type RuB2 and ReB2-type RuB2 are also investigated. 相似文献
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用"删除法则"求3个同科电子的光谱项 总被引:11,自引:1,他引:10
提出了3个同科电子体系在L-S耦合中确定光谱项的“删除法则”,并加以证明.利用“删除法则”可以很方便地求出3个同科电子所形成的光谱项. 相似文献
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