4. It is wrong to set the energy zero point to the Fermi-level of the materials, because the Fermi-levels are different for various doping systems. For doped materials, the zero energy point should be set to the Fermi level of pristine material. The systems with defects should be corrected by aligning the average electrostatic potential of atoms located far from the defects and the average electrostatic potential of the same elements in the pristine material.
大家好，我论文是使用vasp就是SrZrO3缺陷能带和态密度内容。我论文投稿的时候有个审稿人提了上面这个问题，其中就是“系统的缺陷应通过调整远离缺陷的原子的平均静电势和原始材料中相同元素的平均静电势来修正”这个校正的问题不是很明白，是叫我在计算能带的时候需要对缺陷进行校正设置吗？还是怎么样做呢？先谢谢了
图片是我审稿人指定论文查找的相关信息。


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