Correlation effects on the electronic structure of highly conducting polymers

1987 ◽  
Vol 17 (1-3) ◽  
pp. 189-196 ◽  
Author(s):  
S. Suhai
Author(s):  
J. Fink

Conducting polymers comprises a new class of materials achieving electrical conductivities which rival those of the best metals. The parent compounds (conjugated polymers) are quasi-one-dimensional semiconductors. These polymers can be doped by electron acceptors or electron donors. The prototype of these materials is polyacetylene (PA). There are various other conjugated polymers such as polyparaphenylene, polyphenylenevinylene, polypoyrrole or polythiophene. The doped systems, i.e. the conducting polymers, have intersting potential technological applications such as replacement of conventional metals in electronic shielding and antistatic equipment, rechargable batteries, and flexible light emitting diodes.Although these systems have been investigated almost 20 years, the electronic structure of the doped metallic systems is not clear and even the reason for the gap in undoped semiconducting systems is under discussion.


2005 ◽  
Vol 72 (11) ◽  
Author(s):  
L. V. Pourovskii ◽  
M. I. Katsnelson ◽  
A. I. Lichtenstein

2008 ◽  
Vol 1104 ◽  
Author(s):  
Myung Joon Han ◽  
Xiangang Wan ◽  
Sergej Y Savrasov

AbstractExpected to provide a clue about the origin of zero moment in the bulk phase of Plutonium, Pu1-xAmx alloys have attracted a great attention, in which upon doping the system transforms from the Kondo lattice to the diluted impurity limit. To understand the electronic structure and the magnetic properties of Pu in different crystal environments, we performed fully self-consistent first-principles calculations of the PuAm system based on the local density approximation (LDA) combined with static (LDA+U) and dynamic corrections (LDA+DMFT) for on-site electron correlations. The electronic structure strongly depends on the level of approximation for correlation effects. The exchange interactions between Pu 5f electrons and the Kondo screening strength were estimated and compared, which provide a new insight to Pu magnetism.


1993 ◽  
Vol 07 (22) ◽  
pp. 1449-1456
Author(s):  
G. A. R. LIMA ◽  
VITOR TORRES ◽  
A. FAZZIO

The electronic structure of the CuO chain and the CuO 2 plane in the superconductor YBa 2 Cu 3 O 7−δ doped with 3dn transition-metal (TM) atoms are investigated. The calculations were performed through the semiempirical INDO/S technique, where the correlation effects are taken into account by the Configuration Interaction (CI) procedure. We also calculated, for all 3dn impurities, the Hubbard parameters Udd corresponding to a narrow band. The results obtained demonstrate clear chemical trends in the electronic structure of the 3d's, from Ti to Ni, when they substitute Cu(1) and Cu(2) sites; the hybridization decreases when the atomic number Z decreases. Our work provides a picture which is important to understand the change in T c when the host is doped with TM atom.


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