看文献里面讲到On the optimized structures, we perform static DFT computations using a fine Γ-centered 10× 10 × 10 k-point grid to compute the CBM. We also plot the Hartree potential and determine a macroscopic average over the unit cell for every material.
有两个问题 1.Γ-centered 10× 10 × 10 k-point grid to compute the CBM怎么做？

                  2.LOCPOT文件里面得到就是这个hartree potential，说明里面说得是ionic plus hartree potential 。




图片说明：FIG. 5. (Color online) Calculated Hartree potential profile of a
stoichiometric TiO2-water slab system. The vertical green dashed line
indicates the interface. The left side is semiconductor TiO2 and the
right side is water. The black solid line is the planar-averaged Hartree
potential as a function of cell dimension normal to the interface. The
red dashed line with square markers indicates the planar-averaged
Hartree potential of TiO2, Hsemi edge. The blue dashed line with
circular markers indicates the planar-averaged Hartree potential of
liquid water, Hsol edge.


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