Abstrakti
We apply a range of density-functional-theory-based methods capable of describing van der Waals interactions with weakly bonded layered solids in order to investigate their accuracy for extended systems. The methods under investigation are the local-density approximation, semi-empirical force fields, non-local van der Waals density functionals and the random-phase approximation. We investigate the equilibrium geometries, elastic constants and binding energies of a large and diverse set of compounds and arrive at conclusions about the reliability of the different methods. The study also points to some directions of further development for the non-local van der Waals density functionals.
| Alkuperäiskieli | Ei tiedossa |
|---|---|
| Sivut | – |
| Julkaisu | Journal of Physics: Condensed Matter |
| Vuosikerta | 24 |
| Numero | 42 |
| DOI - pysyväislinkit | |
| Tila | Julkaistu - 2012 |
| OKM-julkaisutyyppi | A1 Julkaistu artikkeli, soviteltu |
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