Thermoelectric properties, electronic structure and optoelectronic properties of anisotropic Ba₂Tl₂CuO₆ single crystal from DFT approach
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2014
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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 |
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Superconductor Fermi surface Optical property Seebeck coefficient |
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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 |
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Link to publisher's homepage at http://www.elsevier.com |
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sayaz_usb@yahoo.com |
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sayaz_usb@yahoo.com Ali Hussain, Reshak, Prof. Dr. Saleem Ayaz, Khan |
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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 |
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Elsevier/NORTH-HOLLAND |
| publishDate |
2014 |
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http://dspace.unimap.edu.my:80/dspace/handle/123456789/32754 |
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