U Schwingenschlögl and C Schuster 2008 J. Phys.: Condens. Matter 20 382201 doi:10.1088/0953-8984/20/38/382201
U Schwingenschlögl1,2 and C Schuster1
Show affiliationsWe investigate the influence of structural modulations on the electronic properties of incommensurate (Ca,Sr,La)14Cu24O41 compounds by band structure calculations based on density functional theory and the local density approximation (LDA). Using a supercell approach with ten CuO2 chain and seven Cu2O3 ladder segments, we take into account the major effects of the structural incommensurability. We find that the LDA electronic states show very little response to these modulations. The coupling between the electronic and structural degrees of freedom, hence, can be well described in terms of two independent subsystems. The incommensurate charge density waves (CDWs) in the chains and the ladders are formed independently of each other.
71.15.Mb Density functional theory, local density approximation, gradient and other corrections
Issue 38 (24 September 2008)
Received 10 July 2008
Published 21 August 2008
U Schwingenschlögl and C Schuster 2008 J. Phys.: Condens. Matter 20 382201
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