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Thermoelectric properties, electronic structure and optoelectronic properties of anisotropic Ba₂Tl₂CuO₆ single crystal from DFT approach

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Main Authors: Ali Hussain, Reshak, Prof. Dr., Saleem Ayaz, Khan
Other Authors: sayaz_usb@yahoo.com
Format: Article
Language:English
Published: Elsevier/NORTH-HOLLAND 2014
Subjects:
Superconductor
Fermi surface
Optical property
Seebeck coefficient
Online Access:http://dspace.unimap.edu.my:80/dspace/handle/123456789/32754
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spelling my.unimap-327542014-03-14T08:01:26Z Thermoelectric properties, electronic structure and optoelectronic properties of anisotropic Ba₂Tl₂CuO₆ single crystal from DFT approach Ali Hussain, Reshak, Prof. Dr. Saleem Ayaz, Khan sayaz_usb@yahoo.com Superconductor Fermi surface Optical property Seebeck coefficient Link to publisher's homepage at http://www.elsevier.com 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 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. 2014-03-14T08:01:26Z 2014-03-14T08:01:26Z 2014-03 Article Journal of Magnetism and Magnetic Materials, vol.354, 2014, pages 216–221 0304-8853 http://dspace.unimap.edu.my:80/dspace/handle/123456789/32754 http://www.sciencedirect.com/science/article/pii/S0304885313008068 http://dx.doi.org/10.1016/j.jmmm.2013.11.014 en Elsevier/NORTH-HOLLAND
institution Universiti Malaysia Perlis
building UniMAP Library
collection Institutional Repository
continent Asia
country Malaysia
content_provider Universiti Malaysia Perlis
content_source UniMAP Library Digital Repository
url_provider http://dspace.unimap.edu.my/
language English
topic Superconductor
Fermi surface
Optical property
Seebeck coefficient
spellingShingle Superconductor
Fermi surface
Optical property
Seebeck coefficient
Ali Hussain, Reshak, Prof. Dr.
Saleem Ayaz, Khan
Thermoelectric properties, electronic structure and optoelectronic properties of anisotropic Ba₂Tl₂CuO₆ single crystal from DFT approach
description Link to publisher's homepage at http://www.elsevier.com
author2 sayaz_usb@yahoo.com
author_facet sayaz_usb@yahoo.com
Ali Hussain, Reshak, Prof. Dr.
Saleem Ayaz, Khan
format Article
author Ali Hussain, Reshak, Prof. Dr.
Saleem Ayaz, Khan
author_sort Ali Hussain, Reshak, Prof. Dr.
title Thermoelectric properties, electronic structure and optoelectronic properties of anisotropic Ba₂Tl₂CuO₆ single crystal from DFT approach
title_short Thermoelectric properties, electronic structure and optoelectronic properties of anisotropic Ba₂Tl₂CuO₆ single crystal from DFT approach
title_full Thermoelectric properties, electronic structure and optoelectronic properties of anisotropic Ba₂Tl₂CuO₆ single crystal from DFT approach
title_fullStr Thermoelectric properties, electronic structure and optoelectronic properties of anisotropic Ba₂Tl₂CuO₆ single crystal from DFT approach
title_full_unstemmed Thermoelectric properties, electronic structure and optoelectronic properties of anisotropic Ba₂Tl₂CuO₆ single crystal from DFT approach
title_sort thermoelectric properties, electronic structure and optoelectronic properties of anisotropic ba₂tl₂cuo₆ single crystal from dft approach
publisher Elsevier/NORTH-HOLLAND
publishDate 2014
url http://dspace.unimap.edu.my:80/dspace/handle/123456789/32754
_version_ 1643796974984495104
score 13.211869

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