ISSN:
1432-0630
Keywords:
74.60
Source:
Springer Online Journal Archives 1860-2000
Topics:
Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
,
Physics
Notes:
Abstract The electronic band structures of CaCuO2 with various planar structures have been computed with the spin polarized, full potential pseudofunction method. The perfect tetragonal structure has metallic bands. If the CuO plane is puckered as proposed on the basis of pulsed neutron experiments, a semi-metallic-like behavior is found. When some of the oxygen atoms are moved from the basal plane into interplanar sites that are coplanar with Ca, an insulating ground state is obtained with antiferromagnetic moments of 0.21 μ B . Around this interplanar oxygen defect site, the charge and magnetic moment distributions resemble those of a CuO chain structure with strong coupling to Cu atoms from different basal planes. Small displacements of defect oxygens at interplanar sites along the CaO planar directions produces large changes in band shape near E F , suggesting strong electron-lattice coupling. The coupling is much weaker for displacements of O atoms within the CuO basal plane. Such interplanar defects could occur in superconducting cuprates and thus create small insulating regions for the pinning of magnetic flux lines.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF00331664
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