Orbital Transition Analysis of NaB4O6F and RbB4O6F
The contribution of different atomic orbital transitions near and far from the Fermi level to the bandgap of crystal structure is explored.Based on the VASPKIT method,the band structure,transition dipole moment and joint density of states of the nonlinear optical crystals NaB4O6F and RbB4O6F with excellent performance are calculated,and the transitions of each atomic orbital at different energy levels are analyzed based on the calculation results.Finally,it is determined that the px,py and pz orbitals of O atom play a major role in the band gap of NaB4O6F and RbB4O6F in the energy range of-10～0 eV.
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