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Please use this identifier to cite or link to this item: http://dspace.library.iitb.ac.in/jspui/handle/10054/4037

Title: RELATIVISTICALLY PARAMETRIZED EXTENDED HUCKEL CALCULATION OF NET CHARGES ON ATOMS IN YBA2CU3O7
Authors: DATTA, A
SRIVASTAVA, CM
DATTA, SN
Keywords: band-structure
high-tc
state
superconductivity
temperature
potentials
transition
clusters
surface
energy
Issue Date: 1993
Publisher: AMER CHEMICAL SOC
Citation: JOURNAL OF PHYSICAL CHEMISTRY, 97(39), 9996-10001
Abstract: The electronic structure of YBa2CU3O7 has been investigated by the method of relativistically parametrized extended Huckel (REX) calculations. Calculations have been carried out in steps, for different clusters of atoms, so as to obtain a proper picture of the charge distribution in the solid state. We have calculated the total energies of different electronic configurations for each cluster. The bulk has been simulated as a vast collection of appropriate point charges for each electronic configuration of the cluster. Interaction of the cluster with its counterion environment has been treated in the point charge interaction model. The ground-state electronic configuration has then been determined for each cluster embedded in solid. These calculations show that on average the hole has a higher probability to reside on the 0(4) atoms and a lower probability to be found in the Cu(1)-O(1) chains. These results are in good agreement with experimental observations.
URI: http://dx.doi.org/10.1021/j100141a018
http://dspace.library.iitb.ac.in/xmlui/handle/10054/4037
http://hdl.handle.net/10054/4037
ISSN: 0022-3654
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