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Itinerant magnetism in high T c superconductors: YBa 2 Cu 3 oxides and related structures
Author(s) -
Szpunar Barbara,
Smith Vedene H.
Publication year - 1988
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560340808
Subject(s) - antiferromagnetism , condensed matter physics , superconductivity , magnetism , neutron diffraction , ferromagnetism , spin (aerodynamics) , copper oxide , metastability , chemistry , materials science , physics , copper , crystallography , crystal structure , organic chemistry , thermodynamics
The possibility of obtaining itinerant antiferromagnetism in the new high T c superconductors is explored by means of self‐consistent spin‐polarized calculations for the nonsuperconductor YBa 2 Cu 3 O 6 , which is related to the 90K superconductor YBa 2 Cu 3 O 7 –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 CuO 2 plane, there is a Peirels‐type antiferromagnetic gap around the Fermi energy, and YBa 2 Cu 3 O 6 , in particular, is semiconducting as observed experimentally. Comparison is made with recent neutron diffraction studies.