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F-type centres and hydrogen anions in MgO: Hartree-Fock ground states
| Content Provider | Scilit |
|---|---|
| Author | Pandey, R. Vail, J. M. |
| Copyright Year | 1989 |
| Description | Journal: Journal of Physics: Condensed Matter Second-neighbour defect clusters, described in the Hartree-Fock approximation with Kunz-Klein localising potentials out to fourth neighbours, embedded in an infinite shell model lattice are analysed with consistent distortion and polarisation for $F^{+}$, F $(H^{-})^{+}$, and $(H^{2-})^{0}$ defects in MgO. Basis sets for the defects are optimised, and are improved by recontraction for the first and second neighbours. Questions of total energy, nearest-neighbour displacements and localisation are addressed for each defect. For the $F^{+}$ centre, its ground state in relation to the valence band is discussed, as is the localisation of its unrelaxed excited state. For the $F^{+}$ and $(H^{2-})^{0}$ centres, spin densities are evaluated at each step of the calculation, and compared with experiment. Calculations that completely neglect the ion-size effect of all ions except at the defect centre give some qualitatively plausible results. The full-cluster results are used to derive short-range shell model parameters for $H^{-}$and $H^{2-}$ in MgO. The method and results are critically reviewed. |
| Related Links | http://iopscience.iop.org/article/10.1088/0953-8984/1/17/003/pdf |
| Ending Page | 2820 |
| Page Count | 20 |
| Starting Page | 2801 |
| ISSN | 09538984 |
| e-ISSN | 1361648X |
| DOI | 10.1088/0953-8984/1/17/003 |
| Journal | Journal of Physics: Condensed Matter |
| Issue Number | 17 |
| Volume Number | 1 |
| Language | English |
| Publisher | IOP Publishing |
| Publisher Date | 1989-05-01 |
| Access Restriction | Open |
| Subject Keyword | Journal: Journal of Physics: Condensed Matter Physical Chemistry Excited States Valence Band Ground State Hartree Fock Hartree Fock Approximation |
| Content Type | Text |
| Resource Type | Article |
| Subject | Condensed Matter Physics Materials Science |
