Density functional theory calculations of the turbostratically disordered compound
- Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
- Univ. of Oregon, Eugene, OR (United States)
Among composite materials that layer constituent substances of nanoscale thicknesses, [(SnSe)1+y ]m(VSe2)n emerges as an example where the constituents retain incommensurate lattice structures. Perpendicular to the stacking direction, the system exhibits random translations and random rotations on average, i.e., turbostratic disorder, with local regions showing twelvefold diffraction patterns. Earlier theoretical work on these structures showed that combining density functional theory with an empirical treatment of the van der Waals interaction gave structural parameters in good agreement with experiment, but no attempt was made to examine the relative orientations. Here we approximate the extended system with one extended constituent and one finite constituent, which allows the treatment of all relative orientations on equal footing. Furthermore, the calculations show how the twelvefold periodicity follows from how the ions of the SnSe layer lock in with favored positions relative to the VSe2 layer, and the associated energy scale supports arguments for the overall turbostratic disorder.
- Research Organization:
- Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
- Sponsoring Organization:
- USDOE
- Grant/Contract Number:
- AC52-06NA25396; LDRD-DR 20140025; DMR-1266217
- OSTI ID:
- 1224054
- Alternate ID(s):
- OSTI ID: 1181249
- Report Number(s):
- LA-UR-15-21402; PRBMDO
- Journal Information:
- Physical Review. B, Condensed Matter and Materials Physics, Vol. 91, Issue 14; ISSN 1098-0121
- Publisher:
- American Physical Society (APS)Copyright Statement
- Country of Publication:
- United States
- Language:
- English
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