论文部分内容阅读
In this paper, we will discuss four aspects about the parameterized tight-binding method (PTBM) applying to slab models: 1. the advantages and disadvantages of the non-self consistent PTBM; 2. the formulas of the charge self consistent PTBM; 3. a triple mixing scheme to overcome the divergence problem and 4. the application to the Si(001)-2×1 dimer model and the Si(111)- T4 model.
In this paper, we will discuss four aspects about the parameterized tight-binding method (PTBM) applying to slab models: 1. the advantages and disadvantages of the non-self consistent PTBM; 2. the formulas of the charge self consistent PTBM; 3 a triple mixing scheme to overcome the divergence problem and 4. the application to the Si (001) -2 × 1 dimer model and the Si (111) - T4 model.