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dc.contributor.authorAli Hussain, Reshak, Prof. Dr.
dc.contributor.authorSaleem Ayaz, Khan
dc.date.accessioned2014-03-14T08:01:26Z
dc.date.available2014-03-14T08:01:26Z
dc.date.issued2014-03
dc.identifier.citationJournal of Magnetism and Magnetic Materials, vol.354, 2014, pages 216–221en_US
dc.identifier.issn0304-8853
dc.identifier.urihttp://dspace.unimap.edu.my:80/dspace/handle/123456789/32754
dc.descriptionLink to publisher's homepage at http://www.elsevier.comen_US
dc.description.abstractFirst 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 Cu3O and Tl3O while Ba3O 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.en_US
dc.language.isoenen_US
dc.publisherElsevier/NORTH-HOLLANDen_US
dc.subjectSuperconductoren_US
dc.subjectFermi surfaceen_US
dc.subjectOptical propertyen_US
dc.subjectSeebeck coefficienten_US
dc.titleThermoelectric properties, electronic structure and optoelectronic properties of anisotropic Ba₂Tl₂CuO₆ single crystal from DFT approachen_US
dc.typeArticleen_US
dc.identifier.urlhttp://www.sciencedirect.com/science/article/pii/S0304885313008068
dc.identifier.urlhttp://dx.doi.org/10.1016/j.jmmm.2013.11.014
dc.contributor.urlsayaz_usb@yahoo.comen_US


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