Physics – Condensed Matter – Strongly Correlated Electrons
Scientific paper
2004-09-16
Physics
Condensed Matter
Strongly Correlated Electrons
8 pages, 7 figures, accepted Eur. J. Phys. B
Scientific paper
10.1140/epjb/e2004-00266-x
We study how the Mott metal-insulator transition (MIT) is influenced when we deal with electrons with different angular momenta. For lithium we found an essential effect when we include $p$-orbitals in the description of the Hilbert space. We apply quantum-chemical methods to sodium rings and chains in order to investigate the analogue of a MIT, and how it is influenced by periodic and open boundaries. By changing the interatomic distance we analyse the character of the many-body wavefunction and the charge gap. In the second part we mimic a behaviour found in the ionic Hubbard model, where a transition from a band to a Mott insulator occurs. For that purpose we perform calculations for mixed sodium-lithium rings. In addition, we examine the question of bond alternation for the pure sodium system and the mixed sodium-lithium system, in order to determine under which conditions a Peierls distortion occurs.
Alsheimer Walter
Paulus Beate
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