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Optical properties of 4 A single-walled carbon nanotubes inside the zeolite channels studied from first principles calculations
The structural, electronic, and optical properties of 4 A single-walled
carbon nanotubes (SWNTs) contained inside the zeolite channels have been
studied based upon the density-functional theory in the local-density
approximation (LDA). Our calculated results indicate that the relaxed
geometrical structures for the smallest SWNTs in the zeolite channels are much
different from those of the ideal isolated SWNTs, producing a great effect on
their physical properties. It is found that all three kinds of 4 A SWNTs can
possibly exist inside the Zeolite channels. Especially, as an example, we have
also studied the coupling effect between the ALPO_4-5 zeolite and the tube
(5,0) inside it, and found that the zeolite has real effects on the electronic
structure and optical properties of the inside (5,0) tube.Comment: 9 pages, 6figure
Electronic Structure and Linear Optical Properties of SrCuOCl Studied from the First Principles Calculation
First-principles calculations with the full-potential linearized augmented
plane-wave (FP-LAPW) method have been performed to investigate detailed
electronic and linear optical properties of SrCuOCl, which is
a classical low-dimensional antiferromagnet (AFM) charge transfer ({\it CT})
insulator. Within the local-spin-density approximation (LSDA) plus the on-site
Coulomb interaction (LADA+) added on Cu 3d orbitals, our calculated band
gap and spin moments are well consistent with the experimental and other
theoretical values. The energy dispersion relation agrees well with the angle
resolved photoemission measurements. Its linear optical properties are
calculated within the electric-dipole approximation. The absorption spectrum is
found to agree well with the experimental result.Comment: 5 pages, 5 figure
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