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Theoretical investigation for Li2CuSb as multifunctional materials: Electrode for high capacity rechargeable batteries and novel materials for second harmonic generation

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Main Authors: Ali Hussain, Reshak, Prof. Dr., Kamarudin, Hussin, Brig. Jen. Dato' Prof. Dr.
Other Authors: maalidph@yahoo.co.uk
Format: Article
Language:English
Published: Elsevier B.V. 2011
Subjects:
Cu2Sb
DFT
GGA
Li2CuSb
Optical properties
Rechargeable Batteries
Structural
Online Access:http://dspace.unimap.edu.my/xmlui/handle/123456789/14067
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spelling my.unimap-140672011-10-08T03:32:37Z Theoretical investigation for Li2CuSb as multifunctional materials: Electrode for high capacity rechargeable batteries and novel materials for second harmonic generation Ali Hussain, Reshak, Prof. Dr. Kamarudin, Hussin, Brig. Jen. Dato' Prof. Dr. maalidph@yahoo.co.uk kamarudin@unimap.edu.my Cu2Sb DFT GGA Li2CuSb Optical properties Rechargeable Batteries Structural Link to publisher's homepage at http://www.elsevier.com/ Based on the first-principles electronic structure calculations, we predict that Li2CuSb should be good electrode materials for high capacity rechargeable batteries and novel materials for second harmonic generation. This prediction is based on the experimental measurements of Fransson et al. [1], and as step forward to do deep investigation on these materials we addressed ourselves for performing theoretical calculation. We found that intercalation of lithium leads to phase transitions, which agrees well with the experiment, increasing the conductivity of the material, and break the symmetry along the optical axis making the material useful for second harmonic generation (SHG) applications. We should emphasize that lithiated compound show very high second order optical susceptibility. We present the total charge densities in the (1 1 0) and (1 0 0) planes for the parent and lithiated phases and it was found that the parent compound shows a considerable anisotropy between the two planes in consistence with our calculated optical properties. We found that Li 2CuSb possesses high second harmonic generation and its second order optical susceptibility of the total absolute value at zero frequency is equal to 142 pm/V. Based on the value of the second order optical susceptibility the microscopic second order hyperpolarizability, βijk, the vector component along the dipole moment direction is about 31.01 × 10 -30 esu. 2011-10-08T03:32:37Z 2011-10-08T03:32:37Z 2011-07-28 Article Journal of Alloys and Compounds, vol. 509 (30), 2011, pages 7861-7869 0925-8388 http://www.sciencedirect.com/science/article/pii/S0925838811008140 http://hdl.handle.net/123456789/14067 en Elsevier B.V.
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 Cu2Sb
DFT
GGA
Li2CuSb
Optical properties
Rechargeable Batteries
Structural
spellingShingle Cu2Sb
DFT
GGA
Li2CuSb
Optical properties
Rechargeable Batteries
Structural
Ali Hussain, Reshak, Prof. Dr.
Kamarudin, Hussin, Brig. Jen. Dato' Prof. Dr.
Theoretical investigation for Li2CuSb as multifunctional materials: Electrode for high capacity rechargeable batteries and novel materials for second harmonic generation
description Link to publisher's homepage at http://www.elsevier.com/
author2 maalidph@yahoo.co.uk
author_facet maalidph@yahoo.co.uk
Ali Hussain, Reshak, Prof. Dr.
Kamarudin, Hussin, Brig. Jen. Dato' Prof. Dr.
format Article
author Ali Hussain, Reshak, Prof. Dr.
Kamarudin, Hussin, Brig. Jen. Dato' Prof. Dr.
author_sort Ali Hussain, Reshak, Prof. Dr.
title Theoretical investigation for Li2CuSb as multifunctional materials: Electrode for high capacity rechargeable batteries and novel materials for second harmonic generation
title_short Theoretical investigation for Li2CuSb as multifunctional materials: Electrode for high capacity rechargeable batteries and novel materials for second harmonic generation
title_full Theoretical investigation for Li2CuSb as multifunctional materials: Electrode for high capacity rechargeable batteries and novel materials for second harmonic generation
title_fullStr Theoretical investigation for Li2CuSb as multifunctional materials: Electrode for high capacity rechargeable batteries and novel materials for second harmonic generation
title_full_unstemmed Theoretical investigation for Li2CuSb as multifunctional materials: Electrode for high capacity rechargeable batteries and novel materials for second harmonic generation
title_sort theoretical investigation for li2cusb as multifunctional materials: electrode for high capacity rechargeable batteries and novel materials for second harmonic generation
publisher Elsevier B.V.
publishDate 2011
url http://dspace.unimap.edu.my/xmlui/handle/123456789/14067
_version_ 1643790832752394240
score 13.222552

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