The electronic structure and magnetism of GdSi2 by first-principles study |
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Authors: | Won Seok Yun Gi-Beom ChaSoon Cheol Hong |
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Affiliation: | Department of Physics, University of Ulsan, Ulsan 680-749, South Korea |
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Abstract: | We have investigated electronic and magnetic properties of hexagonal, tetragonal, and orthorhombic GdSi2, using the full-potential linearized augmented plane-wave method based on general gradient approximation for exchange-correlation potential. Antiferromagnetic (AFM) states of the GdSi2 are found from total energy calculations to be energetically more stable, compared to ferromagnetic (FM) states in all of the considered present crystal structures. It is in good agreement with an experimental result. The calculated magnetic moments of valence electrons of the Gd atoms are 0.16, 0.14, and 0.14 μB for hexagonal, tetragonal, and orthorhombic crystal structures in AFM states, respectively, and the Si atoms are coupled antiferromagnetically to the Gd atoms irrespective of crystal structure even though their magnitudes are negligible. |
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Keywords: | 71.20.Eh 71.15.Mb 71.20.&minus b |
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