F center in LiF: A quantum mechanical ab initio investigation of the hyperfine interaction between the unpaired electron at the vacancy and its first seven neighbors

摘要: The paramagnetic F center in LiF is investigated at a quantum mechanical level with the CRYSTAL98 periodic code by using supercell scheme. isotropic and anisotropic components of hyperfine coupling tensor describing interaction between unpaired electron nuclear spins up to seventh nearest neighbors defect are computed two different Hamiltonians (Hartree-Fock local density approximation), turn out compare reasonably well resonance electron-nuclear double data. A term tensor, not yet available experimentally, presented for future comparison. wave function analyzed terms charge spin maps, band structure, Mulliken population.