【摘要】 利用紧束缚近似下的格林函数方法,讨论了Si中（S⁰）₂,（Se⁰）₂及（Te⁰）₂基态的能级和波函数。分析了几种不同的观点。（S⁰）₂,（Se⁰）₂及（Te⁰）₂均在禁带中引入一个对称性的A_1g能级和一个反对称性的A_2u能级,二者都是填满的。现有实验观测到的是较高的A_1g能级。从理论上指出了对称性的A_1g能级反而高于反对称性的能级的原因。而Si中（Se₂）⁺的g因子测量值和（S₂）⁺,（Se₂）⁺的ESR实验结果也支持本文的观点。更多还原

【Abstract】 The electronic structures of the ground states of S? Se?and Te?pairs in Si are invesgated using the Green’s function method with a tight binding Hamiltonian. Three different opinions are discussed. （S⁰）2, （Se⁰）2 or （Te⁰）2 in Si will introduce a symmetrical A_1g state and an anti-symmetrical A_2u state in the gap, both are fully occupied, the observed state is the shallower A_1g state. The theoretical reason why the symmetrical A_1g, state is higher than the antisymmetrical A_2u state is analysed. The measured g factor of （Se2）+ in Si and the experimental data of ESR spectra for （S₂） + and （Se₂）+ in Si also support the conclusions of the present paper.更多还原