A molecular calculation of electronic properties of layered crystals. I. Truncated crystal approach for hexagonal boron nitride

摘要: A truncated crystal approach is applied to the hexagonal boron nitride structure and electronic properties such as work function, different band widths, energy of band-to-band transition cohesion are studied compared with tight binding, OPW methods experimental optical thermochemical data. It demonstrated that whenever relation between one-electron levels a finite molecular cluster states at Brillouin zone established, good results can be obtained. Properties not amenable calculation by simple theories, like Frenkel pair formation, point defect dependence on interatomic distance various states, computed same method discussed reference experiment.