| Issue |
Europhys. Lett.
Volume 61, Number 1, January 2003
|
|
|---|---|---|
| Page(s) | 81 - 87 | |
| Section | Condensed matter: electronic structure, electrical, magnetic, and optical properties | |
| DOI | https://doi.org/10.1209/epl/i2003-00248-2 | |
| Published online | 01 January 2003 | |
Comparison of the theoretical and experimental band structure of poly(vinylidene fluoride) crystal
1
Department of Physics, University of Nebraska at Omaha Omaha,
NE 68182-0266, USA
2
Department of Physics and Center for Materials Research and Analysis
University of Nebraska at Lincoln - Lincoln, NE 68588, USA
Corresponding author: dcg@cosmos.unomaha.edu.
Received:
21
August
2002
Accepted:
7
October
2002
The electronic structure and band symmetries of the ferroelectric
phase of poly (vinylidene fluoride) (PVDF) are studied by using
the first-principles density-functional method. Our calculated
results agree well with the angle-resolved photoemission
experiments. We find that the PVDF crystal has an energy gap of about
6
at the Γ-point. Large dispersion of the valence
band is found only along the chain direction, which is consistent
with the quasi–one-dimensional nature of PVDF. In particular,
the band symmetries of the valence states deduced theoretically
are in good agreement with experiment. Finally, further
investigations on the electronic structure of
poly(trifluoroethylene) (PTrFE) reveal that the replacement of
-(
-
)- by -(
-)- does
not change major features of the band structure.
PACS: 71.20.Rv – Polymers and organic compounds / 71.20.-b – Electron density of states and band structure of crystalline solids / 71.15.Ap – Basis sets (plane-wave, APS, LCAO, etc.) and related methodology (scattering methods, ASA, linearized methods)
© EDP Sciences, 2003
Current usage metrics show cumulative count of Article Views (full-text article views including HTML views, PDF and ePub downloads, according to the available data) and Abstracts Views on Vision4Press platform.
Data correspond to usage on the plateform after 2015. The current usage metrics is available 48-96 hours after online publication and is updated daily on week days.
Initial download of the metrics may take a while.