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运用密度泛函理论和非平衡格林函数结合的方法,研究电极区N掺杂对扶手椅型石墨烯纳米带电子输运特性的影响.结果表明,与本征扶手椅型石墨烯纳米带电流-电压曲线相比,宽度为7的石墨烯纳米带电流-电压曲线表现出明显的不对称性,其中心N掺杂表现强烈的整流特性,整流系数达到102数量级,且将N原子从电极区中心位置移动到边缘,整流特性减弱.研究结果表明宽度为7的扶手椅型石墨烯纳米带出现强整流现象的原因主要是负向偏压下能量窗内没有透射峰引起的,该研究结果对将来石墨烯整流器件的设计具有重要的意义. 相似文献
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Density-functional theory investigation of energy gaps and optical properties of Hg1-xCdxTe and In1-xGaxAs 下载免费PDF全文
We use a modified Becke-Johnson exchange plus a local density approximation correlation potential within the density functional theory to investigate the electronic structures of Hg1-xCdxTe and In1-xGaxAs with x being 0, 0.25, 0.5, 0.75, and 1. For both of the two series, our calculated energy gaps and dielectric functions (real part ε1 and imaginary part ε2) are in agreement with the corresponding experimental results with x being between 0 and 1. The calculated zero-frequency refractive index varies greatly with x for Hg1-xCdxTe, but changes little with x for In1-xGaxAs, which is consistent with the real parts of their dielectric functions. Therefore, this new approach is satisfactory to describe the electronic structures and the optical properties of the semiconductors. 相似文献
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Density-functional theory investigation of electronic structure,elastic properties,optical properties,and lattice dynamics of Ba_2Zn WO_6 下载免费PDF全文
The electronic structures,optical dielectric functions,elastic properties,and lattice dynamics of Ba2ZnWO6 have been investigated by using the generalized gradient approximation.The density of states and distributions of charge density show that O and Ba tend toward ionic bond,but O and W or Zn display the covalent bond character.The calculated energy band structure shows that Ba2ZnWO6 is a wide indirect band gap semiconductor.The static value 2.28 of the refractive index is attained.The analysis of the elastic properties of Ba2ZnWO6 indicates a rather weak elastic anisotropy.The phonon dispersion is calculated,suggesting no structural instability,which is agreement with the recent low temperature neutron diffraction experiments.The mensurability C v(phonon heat capacity) as the function of the temperature is also calculated to judge our results for future experiment. 相似文献
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Density-Functional Theory Investigation of Sr2CrOsO6 with Cubic Symmetry Using Modified Becke-Johnson Potential 下载免费PDF全文
We investigate the electronic structures and optical dielectric functions of the high temperature phase of Sr2 CrOs06 with cubic structure by using Tran and Blaha's modified Becke and Johnson exchange potential. In the absence of spin-orbit coupling, the total spin moment is OμB. When spin-orbit coupling is included, the small total spin moment and an unquenched Os orbital moment appear, and the spin non-conservation gap becomes smaller. The calculated net magnetic moment is smaller than the popular generalized gradient approximation result, and the spin non-conservation gap is larger. The optical dielectric functions with spin-orbit coupling are not very different from the ones without spin-orbit coupling. 相似文献
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Density-functional theory investigation of electronic structure, elastic properties, optical properties, and lattice dynamics of BazZnWO6 下载免费PDF全文
The electronic structures, optical dielectric functions, elastic properties, and lattice dynamics of Ba2ZnWO6 have been investigated by using the generalized gradient approximation. The density of states and distributions of charge density show that O and Ba tend toward ionic bond, but O and W or Zn display the covalent bond character. The calculated energy band structure shows that Ba2ZnWO6 is a wide indirect band gap semiconductor. The static value 2.28 of the refractive index is attained. The analysis of the elastic properties of Ba2ZnWO6 indicates a rather weak elastic anisotropy. The phonon dispersion is calculated, suggesting no structural instability, which is agreement with the recent low temperature neutron diffraction experiments. The mensurability Cv (phonon heat capacity) as the function of the temperature is also calculated to judge our results for future experiment. 相似文献
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Density-functional theory investigation of energy gaps and optical properties of Hg1-xCdxTe and In1-xGaxAs 下载免费PDF全文
We use a modified Becke-Johnson exchange plus a local density approximation correlation potential within the density functional theory to investigate the electronic structures of Hg1-xCdx Te and In1-xGax As with x being 0,0.25,0.5,0.75,and 1.For both of the two series,our calculated energy gaps and dielectric functions (real part ε 1 and imaginary part ε2) are in agreement with the corresponding experimental results with x being between 0 and 1.The calculated zero-frequency refractive index varies greatly with x for Hg1-xCdx Te,but changes little with x for In1-xGax As,which is consistent with the real parts of their dielectric functions.Therefore,this new approach is satisfactory to describe the electronic structures and the optical properties of the semiconductors. 相似文献
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