Sabyasachi Sen
University of Calcutta
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Journal of Chemical Physics | 2006
Sabyasachi Sen; Swapan Chakrabarti
Since its discovery in 1977, a number of quantum chemical calculations have been attempted to simulate the metallic state of highly doped trans-polyacetylene. These simulations have focused on the possible closure of the band gap at high doping level due to a charge-induced elimination of Peierls distortion; however, conclusive demonstration of a metallic state has not been achieved. The present study presents density functional theory calculations of the band structure of highly doped trans-polyacetylene with explicit inclusion of the metal atoms in a one-dimensional periodic structure. The results indicate (i) small lattice dimerization, i.e., remnant of Peierls distortion exists even in the heavily doped trans-polyacetylene sample, (ii) charge induced closure of the Peierls gap is not a necessary condition to arrive at a metallic state in such systems, and (iii) electronic correlation, as described at the density functional theory level, with a charge induced small Peierls distortion is sufficient to achieve metallic state of highly doped n-type trans-polyacetylene even in one dimension. Furthermore, comparison of functionals that include differing degrees of electron correlation suggest that correlation promotes formation of the metallic state.
Physical Review B | 2006
Sabyasachi Sen; Swapan Chakrabarti
Computational Materials Science | 2009
Sabyasachi Sen; Swapan Chakrabarti
Computational Materials Science | 2008
Prakash Chandra Jha; Prasenjit Seal; Sabyasachi Sen; Hans Ågren; Swapan Chakrabarti
Physical Review B | 2007
Sabyasachi Sen; Prasenjit Seal; Swapan Chakrabarti
Physical Review B | 2006
Sabyasachi Sen; Prasenjit Seal; Swapan Chakrabarti
Chemical Physics | 2006
Sabyasachi Sen; Swapan Chakrabarti
Physica E-low-dimensional Systems & Nanostructures | 2008
Sabyasachi Sen; Swapan Chakrabarti
Journal of Physics and Chemistry of Solids | 2007
Sabyasachi Sen; Swapan Chakrabarti
Archive | 2010
Sabyasachi Sen; Swapan Chakrabarti