Springer LINK: The European Physical Journal B - Abstract Volume 3 Issue 4 (1998) pp 507-515

The European Physical Journal B

ISSN: 1434-6028 (printed version)
ISSN: 1434-6036 (electronic version)

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Abstract Volume 3 Issue 4 (1998) pp 507-515

The smooth structural change in mesoscopic Peierls chains

I. Bâldea (a), H. Köppel, L.S. Cederbaum

Theoretische Chemie, Physikalisch-Chemisches Institut, Universität Heidelberg, Im Neuenheimer Feld 253, 69120 Heidelberg, Germany

Received: 3 January 1998 / Revised: 13 March 1998 / Accepted: 3 April 1998

Abstract: We investigate the Peierls transition in finite chains by exact (Lanczos) diagonalization and within a seminumerical method based on the factorization of the electron-phonon wave function (Adiabatic Ansatz, AA). AA can be applied for mesoscopic chains up to micrometer sizes and its reliability can be checked self-consistently. Our study demonstrates the important role played for finite systems by the tunneling in the double well potential. The chains are dimerized only if their size N exceeds a critical value N_c which increases with increasing phonon frequency. Quantum phonon fluctuations yield a broad transition region. This smooth Peierls transition contrasts not only to the sharp mean field transition, but also with the sharp RPA soft mode instability, although RPA partially accounts for quantum phonon fluctuations. For weak coupling the dimerization disappears below micrometer sizes; therefore, this effect could be detected experimentally in mesoscopic systems.

PACS. 63.22.+m Phonons in low-dimensional structures and small particles - 63.20.-e Phonons in crystal lattices - 71.45.Lr Charge-density-wave systems

(a) email: ioan@tc.pci.uni-heidelberg.de

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