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Electronic Structure and Valence-Bond Band Structure of Cuprate Superconducting Materials

Guo, Yuejin and Langlois, Jean-Marc and Goddard, William A., III (1988) Electronic Structure and Valence-Bond Band Structure of Cuprate Superconducting Materials. Science, 239 (4842). pp. 896-899. ISSN 0036-8075. doi:10.1126/science.239.4842.896.

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From ab initio calculations on various clusters representing the La_(2-x)Sr_xCu_1O_4 and Y_1Ba_2Cu_3O_7 classes of high-temperature superconductors, it is shown that (i) all copper sites have a Cu^(II)(d^9)oxidation state with one unpaired spin that is coupled antiferromagnetically to the spins of adjacent Cu^(II) sites; (ii) oxidation beyond the cupric (Cu^(II)) state leads not to Cu^(III) but rather to oxidized oxygen atoms, with an oxygen pπ hole bridging two Cu^(II) sites; (iii) the oxygen pπhole at these oxidized sites is ferromagnetically coupled to the adjacent Cu^(II)d electrons despite the fact that this is opposed by the direct dd exchange; and (iv) the hopping of these oxygen pπ holes (in CuO sheets or chains) from site to site is responsible for the conductivity in these systems (N-electron band structures are reported for the migration of these localized charges).

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Goddard, William A., III0000-0003-0097-5716
Additional Information:© 1988 American Association for the Advancement of Science. 7 December 1987; Accepted 20 January 1988. We thank the Office of Naval Research and the donors of the Petroleum Research Fund (administered by the American Chemical Society) for partial support of this research. We thank C. M. Kao and G. Chen for assistance and useful discussions. The GVB and R-GVB calculations were carried out on the Alliant FX8/8 and DEC VAX 8650 computers in the Caltech Materials Simulation Facility [funded by the National Science Foundation-Materials Research Groups (grant DMR-84-21119); the Office of Naval Research/Defense Advanced Research Projects Agency (contract N00014-86-K-0735); the Department of Energy-Energy Conversion and Utilization Technology (JPL code 49-242-E0403-0-3550), the National Science Foundation-Chemistry(grant CHE-8318041), and the Office of Naval Research (contract N00014-84-K-0637)].
Funding AgencyGrant Number
American Chemical Society Petroleum Research FundUNSPECIFIED
Defence Advanced Research Projects Agency (DARPA)N00014-86-K-0735
Department of Energy (DOE)49-242-E0403-0-3550
Office of Naval Research (ONR)N00014-84-K-0637
Issue or Number:4842
Record Number:CaltechAUTHORS:20150206-142906876
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Official Citation:GUO, Y., LANGLOIS, J.-M., & GODDARD, W. A. (1988). Electronic Structure and Valence-Bond Band Structure of Cuprate Superconducting Materials. Science, 239(4842), 896-899. doi: 10.1126/science.239.4842.896
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:54497
Deposited By: Joanne McCole
Deposited On:07 Feb 2015 00:09
Last Modified:10 Nov 2021 20:34

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