Atomic displacements effects on the electronic properties of Bi2Sr2Ca2Cu3O10
J.A. Camargo-Martíneza, D. Espitiab and R. Baquerob
a Grupo de Investigación en Ciencias Básicas, Aplicación e Innovación - CIBAIN, Fundación Universitaria Internacional del Trópico Americano - Unitrópico, Yopal - Colombia, e-mail: jcamargo@unitropico.edu.co.
b Departamento de Física, CINVESTAV-IPN, Av. IPN 2508, 07360 México.
]]> Received 26 May 2014;
Abstract
The displacements effects of the oxygen atom associated to the Sr-plane (O3) in the electronic properties of Bi2Sr2Ca2Cu3O10 (Bi-2223), have been investigated using density functional theory. We determined intervals of the O3 atomic positions for which the band structure calculations show that the Bi-O bands, around the high symmetry point M‾ in the irreducible Brillouin zone, emerge towards higher energies avoiding its contribution at Fermi level, as experimentally has been reported. This procedure does not introduce foreign doping elements into the calculation. Our calculations present a good agreement with the angle-resolved photoemission spectroscopy (ARPES) and nuclear magnetic resonance (NMR) experiments. The two options found differ in character (metallic or nonmetallic) of the Bi-O plane. There are not any experiments, to the best of our knowledge, which determine this character for Bi-2223.
Keywords: Bi-2223; electronic structure; band structure; Fermi surface.
PACS: 74.72.-h; 71.20.-b; 71.18.+y; 73.20.At
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]]>6. Acknowledgments
The authors acknowledge to the GENERAL COORDINATION OF INFORMATION AND COMMUNICATIONS TECHNOLOGIES (CGSTIC) at CINVESTAV for providing HPC resources on the Hybrid Cluster Supercomputer Xiuhcoatl and to the Instituto de Ciencia y Tecnología del Distrito Federal under the contract ICyTDF/268/2011, that have contributed to the research results reported within this paper. D.E. acknowledges the hospitality of the Department of Physics at Cinvestav.
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