Structure of the self-trapped hole in the NaCl crystal: An ab initio periodic HF/DFT study

Results concerning electronic, spatial, paramagnetic and optical properties of a self-trapped hole in NaCl are presented. The ab initio method of linear combinations of atomic orbitals (CRYSTAL code) is used. The maximum size of the supercell under consideration is 216 ions. Several types of exchange–correlation potentials (HF, B3LYP) are used. The optical transition energy is estimated from both the difference of total energies and the density of electron states. It is shown that the B3LYP40 functional provides a satisfactory description of the ground state of a defect. The energy of the πg→σu optical transition, which is unknown from experiments, is estimated theoretically. The obtained parameters of displacements of ions in the nearest neighborhood of a defect can be useful for description of magnetic characteristics of defects.