【摘要】 由半导体的LMTO能带计算平均健能E₁,并以平均键能E₁作为参考能级计算共阴离子异质结的△E值.在LMTO能带计算中采用不同处理d态的计算方法,系统地研究d态在△E,理论计算中的作用,研究结果表明,d态对主要能带的杂化程度显著地影响△E值;适当处理d态之后,以E为参考能级的△E计算方法可以得到接近于界面自洽方法（SCIC或SCSC）的准确结果。更多还原

【Abstract】 A first-principles approach for calculating the band offset △Ev in heterostructures with a common anion is presented. The ab iniio density functional LMTO calculation allows us to derive the average bond-antibands energy Eh which is considered as a reference level in our study. In this calculations,the d states are taken into account in some different schemes and the d state effects are revealed in band offset calculations. It is shown that the extent of d state hybridizing with the main band states plays an important role in the values of AE.. After the d states treated properly,our △E.calculation yield results close to that obtained from the self-consistent interface calculation (SCIC or SCSC), while the computational efforts in this paper are much smaller than that of SCIC or SCSC method.更多还原