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Please use this identifier to cite or link to this item: http://repository.iitr.ac.in/handle/123456789/13856
Title: First-principles calculations of electronic and optical properties of Fe3-xVxAl (x = 0-3) compounds
Authors: Kumar M.
Nautiyal, Tashi
Auluck S.
Published in: Journal of Physics Condensed Matter
Abstract: We present calculations of the electronic and optical properties for Fe3-xVxAl (x = 0-3) compounds with the aim of studying the effect of increasing the concentration of vanadium. We also report calculations of the magneto-optical (MO) Kerr effect, which depends on the off-diagonal components of the optical conductivity (OC), for the magnetic compounds Fe 3Al and V2FeAl. This systematic analysis of the electronic structure and optical properties of Fe3-xVxAl compounds has been carried out using the full potential linearized augmented plane wave (FPLAPW) method within the generalized gradient approximation (GGA). The results, presented at equilibrium lattice constant, show that the compounds Fe3Al, V2FeAl and V3Al are metallic whereas the Fermi level lies at the 'pseudogap' in Fe2VAl. The OC spectra exhibit one main peak around 2.5eV for all the compounds. The calculated OC spectra for Fe2VAl and Fe3Al shows the same features as in the experimental spectra, resulting a good qualitative agreement: however, the magnitude is overestimated. The blueshifting of structures in Fe2VAl is discussed. Our results show that the two compounds exhibit a contrast in terms of intraband transitions which help to achieve a good agreement with experiment in Fe3Al and remain at low key in Fe2VAl. The peaks in the optical conductivity can be explained as arising out of the transitions from Alp to Fe3d and/or V3d in these compounds. The calculations for MO spectra of the compounds Fe3Al and V2FeAl show small Kerr rotations. © 2009 IOP Publishing Ltd.
Citation: Journal of Physics Condensed Matter (2009), 21(44): -
URI: https://doi.org/10.1088/0953-8984/21/44/446001
http://repository.iitr.ac.in/handle/123456789/13856
Issue Date: 2009
ISSN: 9538984
Author Scopus IDs: 57211647701
6602903861
7004548111
Author Affiliations: Kumar, M., Department of Physics, Indian Institute of Technology Roorkee, Uttarakhand, Roorkee 247667, India, Department of Physics, Kurukshetra University, Kurukshetra 136119, Haryana, India
Nautiyal, T., Department of Physics, Indian Institute of Technology Roorkee, Uttarakhand, Roorkee 247667, India
Auluck, S., Department of Physics, Indian Institute of Technology Kanpur, Uttar Pradesh, Kanpur 208016, India
Corresponding Author: Kumar, M.; Department of Physics, Indian Institute of Technology Roorkee, Uttarakhand, Roorkee 247667, India; email: manishdft@gmail.com
Appears in Collections:Journal Publications [PH]

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