II-VI半导体带隙的精确理论计算
Accurate theoretical bandgap calculations of II-VI semiconductors
摘要：
在这封信中，我们提出了II-VI族半导体的带隙，计算全势线性缀加平面波（FP-LAPW）方法与修改的贝克-约翰逊（mBJ）的潜力。计算结果的准确性进行评估，通过比较它们与实验测量值。通过对本文结果的分析，我们发现mBJ势在预测II-VI族半导体的带隙方面是非常有效的。它还表明，mBJ的有效性是基于在高度相关的电子系统中的d-轨道的适当处理。
英文摘要：
In this letter we present band gaps of II-VI semiconductors, calculated by the full potential linearized augmented plane wave (FP-LAPW) method with the modified Becke-Johnson (mBJ) potential. The accuracy of the calculated results is assessed by comparing them with the experimentally measured values. After careful analysis of the results presented in this paper, we found that the mBJ potential is very efficient in the predication of the bandgaps of II-VI semiconductors. It is also revealed that the effectiveness of mBJ is based on the proper treatment of the d-orbitals in the highly correlated electron system.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
