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Structural optimisation and properties of first row monolayers
| Content Provider | Scilit |
|---|---|
| Author | Boettger, Jonathan C. Trickey, S. B. |
| Copyright Year | 1986 |
| Description | Journal: Journal of Physics F: Metal Physics The equilibrium lattice parameters and energies for the hexagonal monolayers of Li, Be, B (in both simple hexagonal and graphitic structure) and Ne as determined by local density functional calculations are presented. The Li monolayer is expanded with respect to its bulk crystal geometry, while the Be monolayer is contracted. The simple hexagonal B monolayer is energetically favoured over the graphitic B monolayer. Both B structures are metallic, in contrast with Rowe's speculation that the graphitic system might be a semiconductor. The Ne monolayer (a potentially interesting substrate) is also contracted with respect to its bulk. In every case, the Hedin-Lundqvist (HL) local-density approximation gives a more contracted lattice than does the Kohn-Sham-Gaspar (X alpha with alpha =^{2}$/_{3}$) approximation. The calculated work functions are very weak functions of the lattice parameter. Superficially, the band gap in Ne is estimated reasonably well in comparison with the underestimate which occurs in the usual bulk calculation, but that superficial result actually illustrates the drastic gap broadening induced by severe lattice contraction in the film as against the crystal. All of the trends are unambiguously discernible because the gaussian orbital techniques utilised here make no shape approximations for either the potentials or the orbitals and put no constraints on the symmetry of the monolayer or its unit cell. |
| Related Links | http://iopscience.iop.org/article/10.1088/0305-4608/16/6/006/pdf |
| Ending Page | 706 |
| Page Count | 14 |
| Starting Page | 693 |
| ISSN | 03054608 |
| DOI | 10.1088/0305-4608/16/6/006 |
| Journal | Journal of Physics F: Metal Physics |
| Issue Number | 6 |
| Volume Number | 16 |
| Language | English |
| Publisher | IOP Publishing |
| Publisher Date | 1986-06-01 |
| Access Restriction | Open |
| Subject Keyword | Journal: Journal of Physics F: Metal Physics Condensed Matter Physics Work Function Band Gap Lattice Parameter Local Density Approximation Kohn Sham |
| Content Type | Text |
| Resource Type | Article |
| Subject | Metals and Alloys 3100/3101 Engineering |
