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Electronic structure and magneto-optic Kerr effect in ferromagnetic titanium oxyphosphates Li 0.50Co 0.25TiO(PO4): An ab-initio study

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Main Authors: Ali Hussain, Reshak, Prof. Dr., Auluck, Sushil, Dr., Kamarudin, Hussin, Brig. Jen. Dato' Prof. Dr.
Other Authors: maalidph@yahoo.co.uk
Format: Article
Language:English
Published: Elsevier Ltd. 2014
Subjects:
Structural properties
Magneto-optic Kerr effect
DFT
Ferromagnetic
Li 0.50Co 0.25TiO(PO 4)
Online Access:http://dspace.unimap.edu.my:80/dspace/handle/123456789/31177
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spelling my.unimap-311772014-01-13T04:48:57Z Electronic structure and magneto-optic Kerr effect in ferromagnetic titanium oxyphosphates Li 0.50Co 0.25TiO(PO4): An ab-initio study Ali Hussain, Reshak, Prof. Dr. Auluck, Sushil, Dr. Kamarudin, Hussin, Brig. Jen. Dato' Prof. Dr. maalidph@yahoo.co.uk sauluck@iitk.ac.in kamarudin@unimap.edu.my Structural properties Magneto-optic Kerr effect DFT Ferromagnetic Li 0.50Co 0.25TiO(PO 4) Link to publisher's homepage at http://www.elsevier.com/ The X-ray diffraction for Li 0.50Co 0.25TiO(PO 4), was used as a starting point to perform structural optimization by minimizing the forces acting on the atoms. We have performed a comprehensive theoretical study of electronic properties, including magneto-optic Kerr effect, of titanium oxyphosphates Li 0.50Co 0.25TiO(PO 4) in the ferromagnetic phase. The generalized gradient approximation (GGA) exchange-correlation potential was applied within the full potential linear augmented plane wave (FP-LAPW) method. The total energy of the ferromagnetic state is 0.72 eV less than that of the paramagnetic state. The total moment is found to be 2.99μ B with a major contribution of 2.47μ B coming from the Co atoms. In addition, we have calculated the total and partial densities of states. The electron charge densities and the bonding properties are analyzed and discussed. As a remarkable finding we note that the ferromagnetic Li 0.50Co 0.25TiO(PO 4), is semiconducting with energy gap of about 1.2 eV for the minority spin and as semi-metallic for the majority spin, in contrast to the paramagnetic Li 0.50Co 0.25TiO(PO 4) which shows metallic behavior. From the calculated results of band structure and density of states, the half-metallic character and stability of ferromagnetic state for Li 0.50Co 0.25TiO(PO 4) is determined. The bonding properties of the ferromagnatic Li 0.50Co 0.25TiO(PO 4) have been analyzed through the electronic spin charge density contours in the (1 0 0) and (1 1 0) planes. The Kerr rotation spectrum is controlled by σ2xy(ω) at low energies (1.5-3.0 eV) because σ1xx(ω) is almost constant. The value of the Kerr rotation is close to 0.1 degree at low energies. 2014-01-13T04:48:57Z 2014-01-13T04:48:57Z 2012-06 Article Journal of Alloys and Compounds, vol. 527, 2012, pages 233-239 0925-8388 http://www.sciencedirect.com/science/article/pii/S0925838812004641 http://dspace.unimap.edu.my:80/dspace/handle/123456789/31177 en Elsevier Ltd.
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 Structural properties
Magneto-optic Kerr effect
DFT
Ferromagnetic
Li 0.50Co 0.25TiO(PO 4)
spellingShingle Structural properties
Magneto-optic Kerr effect
DFT
Ferromagnetic
Li 0.50Co 0.25TiO(PO 4)
Ali Hussain, Reshak, Prof. Dr.
Auluck, Sushil, Dr.
Kamarudin, Hussin, Brig. Jen. Dato' Prof. Dr.
Electronic structure and magneto-optic Kerr effect in ferromagnetic titanium oxyphosphates Li 0.50Co 0.25TiO(PO4): An ab-initio study
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.
Auluck, Sushil, Dr.
Kamarudin, Hussin, Brig. Jen. Dato' Prof. Dr.
format Article
author Ali Hussain, Reshak, Prof. Dr.
Auluck, Sushil, Dr.
Kamarudin, Hussin, Brig. Jen. Dato' Prof. Dr.
author_sort Ali Hussain, Reshak, Prof. Dr.
title Electronic structure and magneto-optic Kerr effect in ferromagnetic titanium oxyphosphates Li 0.50Co 0.25TiO(PO4): An ab-initio study
title_short Electronic structure and magneto-optic Kerr effect in ferromagnetic titanium oxyphosphates Li 0.50Co 0.25TiO(PO4): An ab-initio study
title_full Electronic structure and magneto-optic Kerr effect in ferromagnetic titanium oxyphosphates Li 0.50Co 0.25TiO(PO4): An ab-initio study
title_fullStr Electronic structure and magneto-optic Kerr effect in ferromagnetic titanium oxyphosphates Li 0.50Co 0.25TiO(PO4): An ab-initio study
title_full_unstemmed Electronic structure and magneto-optic Kerr effect in ferromagnetic titanium oxyphosphates Li 0.50Co 0.25TiO(PO4): An ab-initio study
title_sort electronic structure and magneto-optic kerr effect in ferromagnetic titanium oxyphosphates li 0.50co 0.25tio(po4): an ab-initio study
publisher Elsevier Ltd.
publishDate 2014
url http://dspace.unimap.edu.my:80/dspace/handle/123456789/31177
_version_ 1643796491227103232
score 13.209306

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