| Автор | J C Boettger |
| Автор | S B Trickey |
| Автор | F Muller-Plathe |
| Автор | G H F Diercksen |
| Дата выпуска | 1990-12-03 |
| dc.description | Systematic local density treatment (via the all-electron, full-potential, linear combination of gaussian orbitals fitting function (LCGTO-FF) algorithms) of the cohesive properties of mono- and dilayer Li when combined with recent calculations for bulk Li of similar high quality, yields a prediction of modest intraplanar lattice expansion (dilayer: 2.8%, monolayer: 1.6%) and substantial interplanar contraction (dilayer c/a=1.46 versus calculated bulk c/a=1.64). The differences between these predictions and the limited experimental data for Li overlayers on graphite (which exhibit about 6.1% expansion in nearest-neighbour separation) suggest possible substrate or bonding effects in the experiment. The total dilayer cohesive energy is 79.8% of the bulk cohesive energy while for the monolayer the fraction is 63.1%. The interplanar contribution to the dilayer cohesive energy is -0.29 eV. The dilayer uniaxial (c-axis) compressibility is 2.5 times as large as the calculated value for the HCP Li crystal (the latter value is in quite good agreement with available measurements). Mono- and dilayer energy bands (at the level of bare Kohn-Sham eigenvalues) are basically consistent with those calculated self-consistently for the crystal using the same LDA model. However, calculated work function values are larger than measured crystalline values, by more than 0.6 eV, for both the mono- and dilayers. |
| Формат | application.pdf |
| Издатель | Institute of Physics Publishing |
| Название | Mono- and dilayer modifications of lithium lattice parameters |
| Тип | paper |
| DOI | 10.1088/0953-8984/2/48/012 |
| Electronic ISSN | 1361-648X |
| Print ISSN | 0953-8984 |
| Журнал | Journal of Physics: Condensed Matter |
| Том | 2 |
| Первая страница | 9589 |
| Последняя страница | 9601 |
| Аффилиация | J C Boettger; Theor. Div., Los Alamos Nat. Lab., NM, USA |
| Аффилиация | S B Trickey; Theor. Div., Los Alamos Nat. Lab., NM, USA |
| Аффилиация | F Muller-Plathe; Theor. Div., Los Alamos Nat. Lab., NM, USA |
| Аффилиация | G H F Diercksen; Theor. Div., Los Alamos Nat. Lab., NM, USA |
| Выпуск | 48 |
