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Electronic structure and magneto-optic Kerr effect in ferromagnetic titanium oxyphosphates Li0.50Co0.25TiO(PO4): An ab-initio study

Reshak, Ali Hussain ; Auluck, S. ; Kamarudin, H.

Journal of alloys and compounds, 2012-06, Vol.527, p.233-239 [Periódico revisado por pares]

Kidlington: Elsevier B.V

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Título:
Electronic structure and magneto-optic Kerr effect in ferromagnetic titanium oxyphosphates Li0.50Co0.25TiO(PO4): An ab-initio study
Autor: Reshak, Ali Hussain ; Auluck, S. ; Kamarudin, H.
Assuntos: Bonding ; Charge density ; Condensed matter: electronic structure, electrical, magnetic, and optical properties ; Density of states ; DFT ; Electron density of states and band structure of crystalline solids ; Electron states ; Exact sciences and technology ; Ferromagnetic ; Ferromagnetism ; FPLAPW ; Kerr effects ; Li0.50Co0.25TiO(PO4) ; Low energy ; Magneto-optic Kerr effect ; Magnetooptical effects ; Mathematical analysis ; Optical properties and condensed-matter spectroscopy and other interactions of matter with particles and radiation ; Optical properties of bulk materials and thin films ; Other inorganic compounds ; Physics ; Structural properties ; Titanium
É parte de: Journal of alloys and compounds, 2012-06, Vol.527, p.233-239
Notas: ObjectType-Article-2
SourceType-Scholarly Journals-1
ObjectType-Feature-1
content type line 23
Descrição: ► Total energy of ferromagnetic state is 0.72eV less than that of paramagnetic state. ► Total moment is 2.99μB with a major contribution of 2.47μB coming from Co atoms. ► HM character and stability of ferromagnetic Li0.50Co0.25TiO(PO4) is determined. ► Li0.50Co0.25TiO(PO4) semiconductor for minority-spin and semimetallic for majority spin. ► Magneto-optic Kerr effect was calculated. The X-ray diffraction for Li0.50Co0.25TiO(PO4), 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 Li0.50Co0.25TiO(PO4) 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 0.72eV less than that of the paramagnetic state. The total moment is found to be 2.99μB with a major contribution of 2.47μB 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 Li0.50Co0.25TiO(PO4), is semiconducting with energy gap of about 1.2eV for the minority spin and as semi-metallic for the majority spin, in contrast to the paramagnetic Li0.50Co0.25TiO(PO4) 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 Li0.50Co0.25TiO(PO4) is determined. The bonding properties of the ferromagnatic Li0.50Co0.25TiO(PO4) have been analyzed through the electronic spin charge density contours in the (100) and (110) planes. The Kerr rotation spectrum is controlled by σ2xy(ω) at low energies (1.5–3.0eV) because σ1xx(ω) is almost constant. The value of the Kerr rotation is close to 0.1 degree at low energies.
Editor: Kidlington: Elsevier B.V
Idioma: Inglês

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Electronic structure and magneto-optic Kerr effect in ferromagnetic titanium oxyphosphates Li0.50Co0.25TiO(PO4): An ab-initio study

Reshak, Ali Hussain ; Auluck, S. ; Kamarudin, H.

Kidlington: Elsevier B.V

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