摘要
本文采用LMTO能带从头计算方法,研究了(GaAs)_1(AlAs)_1(001)和(GaAs)_2(AlAs)_2(001)超晶格界面附近的电荷转移状况,分析了引起电荷转移的电负性和对称性因素,给出了电荷转移方向的判据.
Using ab initio LMTO band calculations, we have investigated the charge-tran-sfer near the interface region in (GaAs)_1(AlAs)_1(001)and(GaAs)_2(AlAs)_2(001)super-lattices.It is found that the charge-transfer is dependent on both the atomic elect-ronegativity and the symmetry of atomic ligand species. A criterion of the charge-transfer direction is also given.
