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Investigation of electronic and magnetic properties of antiferromagnetic GdBi system by first principle and series expansions calculations

Authors
  • Masrour, R.
  • Hlil, E.K.
  • Hamedoun, M.
  • Benyoussef, A.1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11
  • 1 Laboratory of Materials, Processes, Environment and Quality
  • 2 Cady Ayyed University
  • 3 National School of Applied Sciences
  • 4 LMPHE (URAC 12)
  • 5 Faculty of Science
  • 6 Mohammed V-Agdal University
  • 7 Institut Néel
  • 8 CNRS et Université Joseph Fourier
  • 9 Institute of Nanomaterials and Nanotechnologies
  • 10 MAScIR
  • 11 Hassan II Academy of Science and Technology
Type
Published Article
Journal
Computational Materials Science
Publisher
Elsevier
Publication Date
Jan 01, 2013
Accepted Date
Nov 27, 2013
Volume
84
Pages
45–48
Identifiers
DOI: 10.1016/j.commatsci.2013.11.060
Source
Elsevier
Keywords
License
Unknown

Abstract

The magnetic properties and electronic structures and of GdBi are reviewed in this manuscript. Self-consistent ab initio calculations, based on DFT (Density Functional Theory) approach and using FLAPW (Full potential Linear Augmented Plane Wave) method within GGA+U approximation, are performed to investigate both electronic and magnetic properties of the GdBi. Polarized spin and spin–orbit coupling are included in calculations within the framework of the antiferromagnetic state between Gd atoms in GdBi with face-centered cubic (fcc) structure. Magnetic moment considered to lie along (111) axes are computed. Obtained data from ab initio calculations are used as input for the high temperature series expansions (HTSEs) calculations to compute other magnetic parameters.The exchanges interactions J1(Gd–Gd) and J2(Gd–Gd) between the magnetic atoms are obtained using the mean field theory. The high temperature series expansions (HTSEs) of the magnetic susceptibility of GdBi antiferromagnetic moment (mGd) through GdBi is given up to tenth order series versus of (JGd–Gd/kBT). The Néel temperature TN is obtained by HTSEs of the magnetic susceptibility series using the Padé approximant method.

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