【摘要】 应用紧束缚双带模型对混合卤化物的电荷掺杂性质进行了计算 ,发现单电荷掺杂在混合卤化物中形成极化子 ,双电荷掺杂则形成稳定的双极化子 ;单体的长度和界面耦合都对极化子和双极化子的产生和稳定性有影响 .混合卤化物的单体对掺杂电荷具有选择性 ;电子 电子相互作用并不能使形成双极化子的两个同号电荷相互排斥而形成两个单极化子 .在具有电荷自发转移的材料中 ,混合卤化物单体对掺杂电荷没有像其他混合卤化物一样的选择性 ,掺杂电荷的定域位置取决于两种单体对该电荷的束缚能力更多还原

【Abstract】 Polarons and bipolarons in mixed halide MX compounds were studied in the frame work of the two\|band extended Peierls\|Hubbard model.Different from the isolated MX chains,it was found that the segments tend to select impurities in mixed halide compounds.Then the charge confinement and the effect of electron\|electron interactions were investigated.Finally the properties of impurities in mixed halide compounds with spontaneous charge transfer were also discussed.更多还原