Density functional theory calculations of the turbostratically disordered compound
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.
- Authors:
-
[1]
; [2]
- Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
- Univ. of Oregon, Eugene, OR (United States)
- Publication Date:
- Report Number(s):
- LA-UR-15-21402
Journal ID: ISSN 1098-0121; PRBMDO
- Grant/Contract Number:
- AC52-06NA25396; LDRD-DR 20140025; DMR-1266217
- Type:
- Accepted Manuscript
- Journal Name:
- Physical Review. B, Condensed Matter and Materials Physics
- Additional Journal Information:
- Journal Volume: 91; Journal Issue: 14; Journal ID: ISSN 1098-0121
- Publisher:
- American Physical Society (APS)
- Research Org:
- Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
- Sponsoring Org:
- USDOE
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; 36 MATERIALS SCIENCE; 77 NANOSCIENCE AND NANOTECHNOLOGY
- OSTI Identifier:
- 1224054
- Alternate Identifier(s):
- OSTI ID: 1181249
- Free Publicly Accessible Full Text
-
Accepted Manuscript (DOE)
- Publisher's Version of Record
- https://doi.org/10.1103/PhysRevB.91.144203