Chinese physics b 审稿意见（第一性原理计算）

（3）For defect calculations, due to the use of supercell method, the interaction of defects in different supercells or the defect with its image charge can cause a mistake for the calculation of formation energy with usual GGA-PBE or GGA+U method. Eventually, the ionization energy calculated also includes some errors due to the finite supercell inherent in this method. So there should be some correction for this error. For example, some correction schemes, MP, FNV, LZ etc, have been used to correct the finite-size supercell errors. The author should revise the error of formation energy.

请问各位大神，“MP, FNV, LZ”是什么？怎么使用这些修正方法？本人用的是VASP计算ZnO体系，但没有了解过上述的修正方案。或者有相关的资料也行，感谢！ 返回小木虫查看更多