3-D structures and intrinsic defects in trans-polyacetylene
We report first-principles local-density functional pseudopotential calculations of static and dynamic electronic structure properties of crystalline 3-D trans--(CH)/sub x/. We find a broken symmetry ground state of P2/sub 1//a symmetry with in-phase dimerizations. Using a Green's function technique, we show that the 3-D character of the electronic band edge states strongly suppresses self-trapping, destabilizing polarons and possibly bipolarons as well in perfectly ordered 3-D trans--(CH)/sub x/. 26 refs.
- Research Organization:
- Los Alamos National Lab., NM (USA)
- DOE Contract Number:
- W-7405-ENG-36
- OSTI ID:
- 5675889
- Report Number(s):
- LA-UR-89-2806; CONF-8903160-1; ON: DE89016972
- Country of Publication:
- United States
- Language:
- English
Similar Records
Three-dimensional structure and intrinsic defects in trans-polyacetylene
Theory of 3-D structure and intrinsic defects of trans-polyacetylene
First-principles calculations of the three-dimensional structure and intrinsic defects in trans -polyacetylene
Journal Article
·
Mon Apr 24 00:00:00 EDT 1989
· Phys. Rev. Lett.; (United States)
·
OSTI ID:6335881
Theory of 3-D structure and intrinsic defects of trans-polyacetylene
Conference
·
Thu Dec 31 23:00:00 EST 1987
·
OSTI ID:6957042
First-principles calculations of the three-dimensional structure and intrinsic defects in trans -polyacetylene
Journal Article
·
Fri Jun 15 00:00:00 EDT 1990
· Physical Review, B: Condensed Matter; (USA)
·
OSTI ID:6739367