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本文在通常价力场模型之下根据弹性常数C_(11)和成键能量E_b之间的一个经验关系得到由键轨道参数计算径向力常数的简单方法,并由采用原子波函数的局域计算得到描写杂质-主晶格原子之间键轨道的参数,从而得到代位杂质-主晶格原子间的力常数和局域振动的频率.本方法适用于必须考虑力常数变化的情况.对GaAs中硼和碳的不同代位及荷电状态的局域振动进行了计算和讨论,得到的频率随杂质种类和荷电状态变化的趋势与实验结果是一致的.此外,结果表明晶格弛豫对力常数的变化有重要的影响.
In this paper, a simple method to calculate the radial force constants from the key orbital parameters is derived from the empirical relationship between the elastic constants C_ (11) and the bond energies E_b under the usual force field model. The parameters describing the bond orbital between the host and host atoms are calculated to obtain the force-dependent constants and the frequency of localized vibration between the host lattice atoms and the substitutional impurity.The method is suitable for the cases where the change of the force constant must be considered.For GaAs The local generations of boron and carbon in different generations and states of charge were calculated and discussed. The trend of the frequency with the change of impurity species and state of charge was consistent with the experimental results. In addition, the results show that the lattice relaxation pair Changes in force constants have important implications.