Electronic structure, optical and thermoelectric transport properties of layered polyanionic hydrosulfate LiFeSO₄OH: Electrode for Li-ion batteries
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my.unimap-327502014-03-14T07:09:58Z Electronic structure, optical and thermoelectric transport properties of layered polyanionic hydrosulfate LiFeSO₄OH: Electrode for Li-ion batteries Ali Hussain, Reshak, Prof. Dr. Wilayat, Khan walayat76@gmail.com Electronic structure Optical properties Thermoelectric properties Boltztrap code EVGGA Link to publisher's homepage at http://www.elsevier.com Theoretical analysis of electronic structure and optical properties of LiFeSO₄OH, using the full-potential linearized augmented plane waves (FPLAPW), on the basis of density-functional theory (DFT), with in the local density approach (LDA), generalized gradient approach (GGA) and Engel–Vosko GGA (EVGGA). Electronic structure and bonding nature of the atoms are investigated in the entire calculation of partial, total density of states and electronic charge densities. The band structure calculations show that the investigated compound is direct band gap semiconductor of about 0.334 eV, 0.580 eV and 1.114 eV. The optical spectra are calculated using EVGGA in the photon energy range up to 13.8 eV. The anisotropic behavior of the imaginary and real parts of the complex dielectric function, reflectivity, refractive index, extension co-efficient and energy loss function are studied for parallel and perpendicular component of electric field polarization. Thermoelectric properties namely, electrical and thermal conductivity, Seebeck co-efficient and power factor are calculated and discussed with the constant relaxation time, using the BoltzTraP code 2014-03-14T07:09:58Z 2014-03-14T07:09:58Z 2014 Article Journal of Alloys and Compounds, vol.591, 2014, pages 362-369 0925-8388 http://dspace.unimap.edu.my:80/dspace/handle/123456789/32750 http://www.sciencedirect.com/science/article/pii/S0925838813032349 http://dx.doi.org/10.1016/j.jallcom.2013.12.232 en Elsevier |
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Electronic structure Optical properties Thermoelectric properties Boltztrap code EVGGA |
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Electronic structure Optical properties Thermoelectric properties Boltztrap code EVGGA Ali Hussain, Reshak, Prof. Dr. Wilayat, Khan Electronic structure, optical and thermoelectric transport properties of layered polyanionic hydrosulfate LiFeSO₄OH: Electrode for Li-ion batteries |
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Link to publisher's homepage at http://www.elsevier.com |
| author2 |
walayat76@gmail.com |
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walayat76@gmail.com Ali Hussain, Reshak, Prof. Dr. Wilayat, Khan |
| format |
Article |
| author |
Ali Hussain, Reshak, Prof. Dr. Wilayat, Khan |
| author_sort |
Ali Hussain, Reshak, Prof. Dr. |
| title |
Electronic structure, optical and thermoelectric transport properties of layered polyanionic hydrosulfate LiFeSO₄OH: Electrode for Li-ion batteries |
| title_short |
Electronic structure, optical and thermoelectric transport properties of layered polyanionic hydrosulfate LiFeSO₄OH: Electrode for Li-ion batteries |
| title_full |
Electronic structure, optical and thermoelectric transport properties of layered polyanionic hydrosulfate LiFeSO₄OH: Electrode for Li-ion batteries |
| title_fullStr |
Electronic structure, optical and thermoelectric transport properties of layered polyanionic hydrosulfate LiFeSO₄OH: Electrode for Li-ion batteries |
| title_full_unstemmed |
Electronic structure, optical and thermoelectric transport properties of layered polyanionic hydrosulfate LiFeSO₄OH: Electrode for Li-ion batteries |
| title_sort |
electronic structure, optical and thermoelectric transport properties of layered polyanionic hydrosulfate lifeso₄oh: electrode for li-ion batteries |
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Elsevier |
| publishDate |
2014 |
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http://dspace.unimap.edu.my:80/dspace/handle/123456789/32750 |
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1643796973321453568 |
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13.214268 |