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Full-Text Articles in Physical Sciences and Mathematics
Calculation Of Optical Properties Of Trans-Polyacetylene By The Linear Muffin-Tin-Orbital Method, R. Zemach, J. Ashkenazi, E. Ehrenfreund
Calculation Of Optical Properties Of Trans-Polyacetylene By The Linear Muffin-Tin-Orbital Method, R. Zemach, J. Ashkenazi, E. Ehrenfreund
Physics Articles and Papers
The basic optical properties of trans-(CH)x in the P21/n and the P21/a space groups are derived from first principles. The relevant optical matrix elements are calculated within the self-consistent linear muffin-tin-orbital band-structure method. The derived optical response functions are compared with the results from a variety of optical as well as electron-energy-loss experimental studies. It is shown that the measured optical constants are consistent with the P21/n structure.
Ground State Of Trans-Polyacetylene And The Peierls Mechanism - Ashkenazi Et Al. Reply, J. Ashkenazi, W. E. Pickett, H. Krakauer, C. S. Wang, B. M. Klein, S. R. Chubb
Ground State Of Trans-Polyacetylene And The Peierls Mechanism - Ashkenazi Et Al. Reply, J. Ashkenazi, W. E. Pickett, H. Krakauer, C. S. Wang, B. M. Klein, S. R. Chubb
Physics Articles and Papers
Ashkenazi et al. reply to Original Article: J. Ashkenazi, W. E. Pickett, H. Krakauer, C. S. Wang, B. M. Klein, and S. R. Chubb, Ground state of trans-polyacetylene and the Peierls mechanism, Physical Review Letters 62, 2016 (1989).
Ground State Of Trans-Polyacetylene And The Peierls Mechanism, J. Ashkenazi, W. E. Pickett, H. Krakauer, C. S. Wang, B. M. Klein, S. R. Chubb
Ground State Of Trans-Polyacetylene And The Peierls Mechanism, J. Ashkenazi, W. E. Pickett, H. Krakauer, C. S. Wang, B. M. Klein, S. R. Chubb
Physics Articles and Papers
It is shown formally that the Peierls expression is inadequate for studying the instabilities of a physically realizable one-dimensional chain of atoms, due to the long-range nature of the Coulomb interaction. Detailed total-energy studies of trans-polyacetylene, for both suggested crystal structures (P21/n,P21/a) and for the one-dimensional chain, establish that no appreciable total-energy minimum occurs for nonzero dimerization amplitude within the local-density approximation. The measured dimerization is discussed within the context of recent models of electron correlation.