Europhysics Letters (EPL) · 2003 · 70 citations · 14 references
Natural SciencesMaterials SciencePhysicsCondensed Matter PhysicsCrystal StructureMaterials PhysicsDensity Functional TheoryElectronic Band StructureElectronic StructureElectronic Structure Of SolidsOrganic Electronic MaterialsPolymer PhysicsBand Gap EnergyBand Structure CalculationBand TheoryElectronic Structure AnalysisEnergy Band GapSymmetriesValence BandValence Band Structure
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 eV 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 -(CH2- CF2)- by -(CHF- CF2)- does not change major features of the band structure.
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Generalized Gradient Approximation Made Simple
John P. Perdew, Kieron Burke, Matthias Ernzerhof · Physical Review Letters · 1996 · 211.5K citations · Full text
Natural Sciences, Chemistry, Physics +16
Crystal Structures of Three Crystalline Forms of Poly(vinylidene fluoride)
Ryozo Hasegawa, Yasuhiro Takahashi, Yôzô Chatani et al. · Polymer Journal · 1972 · 928 citations
Two-dimensional ferroelectric films
A. V. Bune, V. M. Fridkin, Stephen Ducharme et al. · Nature · 1998 · 824 citations