ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
The possibility of obtaining itinerant antiferromagnetism in the new high Tc superconductors is explored by means of self-consistent spin-polarized calculations for the nonsuperconductor YBa2Cu3O6, which is related to the 90K superconductor YBa2Cu3O7-δ and for models of doped copper oxide planes. Investigation of both the ferromagnetic and antiferromagnetic ground states reveals the former to be unstable and the latter to be stable. Our calculations show that for metastable antiferromagnetic ordering of copper magnetic moments in the CuO2 plane, there is a Peirels-type antiferromagnetic gap around the Fermi energy, and YBa2Cu3O6, in particular, is semiconducting as observed experimentally. Comparison is made with recent neutron diffraction studies.
Additional Material:
8 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560340808
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