The lithium trapped-hole centre in magnesium oxide is studied with the periodic ab initio Hartee-Fock program CRYSTAL by using the supercell scheme. Trends in the defect-defect interaction are investigated by considering supercells containing 16, 32, 64 and 128 atoms, and it is shown that full relaxation requires the use of the largest supercell. The hole is very localized on an oxygen atom (O-). It turns out that Li+ and O- relax in opposite directions, in agreement with experimental ENDOR results. The electronic structure of the defect is discussed in terms of electron charge and spin density maps and band structure.
LITHIUM TRAPPED-HOLE CENTRE IN MAGNESIUM OXIDE. AN AB-INITIO SUPERCELL STUDY
ORLANDO, Roberto;DOVESI, Roberto
1998-01-01
Abstract
The lithium trapped-hole centre in magnesium oxide is studied with the periodic ab initio Hartee-Fock program CRYSTAL by using the supercell scheme. Trends in the defect-defect interaction are investigated by considering supercells containing 16, 32, 64 and 128 atoms, and it is shown that full relaxation requires the use of the largest supercell. The hole is very localized on an oxygen atom (O-). It turns out that Li+ and O- relax in opposite directions, in agreement with experimental ENDOR results. The electronic structure of the defect is discussed in terms of electron charge and spin density maps and band structure.
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