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GaAs,GaP和GaAsxP1-x合金能带的计算

薛舫时

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GaAs,GaP和GaAsxP1-x合金能带的计算

薛舫时

ENERGY BAND CALCULATION FOR GaAs, GaP AND GaAsxP1-x

Xue Fang-shi
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  • 使用分区变分法计算了GaAs,GaP和GaAsxP1-x合金的能带。鉴于原胞内包含不同的原子,依据实际原子的大小,对不同原子球选用了不同的半径。晶体势用相应原子势的迭加势来计算。考虑到组成晶体时原子势场由于电子成键而产生畸变,因而在球外成键区选用了一些调整参数来调整势场,然后再用解析表式来逼近这种调整原子势。适当地选择调整参数使算得的能带同已知的实验值接近。对GaAs和GaP已算得了同实验结果符合的能带结构。使用所得的调整原子势进一步计算了GaAsxP1-x合金的能带。
    The energy bands of GaAs, GaP and GaAsxP1-x are calculated using the zone-variational method. Since there are different atoms in a cell, different radii are selected for various atomic spheres according to the actual size for corresponding atoms. The crystal potential is calculated by superposing various atomic potentials. Since the atomic potentials are distorted in the bonding sphere under the interaction with other atoms in crystal, a few adjusting parameters are selected to adjust the corresponding atomic potential and an analytical expression is used to approach the resulted potential. The potential adjusting parameters are selected to make the calculated energy band close to experimental results. The band structures which agree with experimental results are obtained for GaAs and GaP. Furthermore, these poteatials are used to calculate the energy band of GaAsxP1-x.
    • 基金项目: 中国科学院科学基金
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  • 文章访问数:  6750
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  • 被引次数: 0
出版历程
  • 收稿日期:  1985-11-07
  • 刊出日期:  1986-05-05

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