Journal
JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS
Volume 354, Issue -, Pages 216-221Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.jmmm.2013.11.014
Keywords
Superconductor; Fermi surface; Optical property; Seebeck coefficient
Funding
- CENTEM [CZ.1.05/2.1.00/03.0088]
- ERDF as part of the Ministry of Education, Youth and Sports OP RDI programme
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First principle calculation was performed for the electronic structure, electronic charge density. Fermi surface, optical and thermoelectric properties of Ba2Tl2CuO6 compound. From the electronic band structure the two overlapping bands and the density of state at Fermi level (29.2 states/Ryd-cell) confirms the superconducting behavior. Colors of the Fermi surface elucidate speed of electrons and strength of the superconductivity as well. The bonding nature was investigated using the calculated charge density contour plot, it shows mixed ionic-covalent nature of Cu-O and TlO while Ba-O shows dominant ionic nature with small covalency. The optical properties were calculated and discussed in details. The calculated uniaxial anisotropy value (0.7913) clarifies a considerable anisotropy between two dominant tensor components of dielectric function. Moreover the evaluation of Seebeck coefficient and thermal conductivity conform that the compound is much suitable for thermoelectric applications. (C) 2013 Elsevier B.V. All rights reserved.
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