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摘要: 本文通过计算得到GaP及GaA3中Fe能级基态空穴跃迁时引起的晶格振动熵变,证明Fe受主形成反键中心,得到空穴—→价带跃迁时的焓变与自由能变的温度关系,并与实验结果作了比较,说明Fe中心空穴热离化能比光离化能高是合理的。
Abstract: By calculating the vibrational entropy change during hole transition for Fe-center, it is shown that the acceptor state of Fe-center is antibonding; The enthalpy and Gibbs free energy change and their temperature dependence caused by hole transition are calculated and compared with experimental data. From the results, it is reasonably well understood that activation energy obtained by thermal emission rate for Fe-center is always larger than that from optical measurement.