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

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• 作者：R. Masrour ; E.K. Hlil ; M. Hamedoun ; A. Benyoussef
• 关键词：GdBi ; Magnetic structure and electronic ; Magnetic moment ; DOS ; Exchange interactions ; HTSE method ; Né ; el temperature
• 刊名：Computational Materials Science
• 出版年：March, 2014
• 年：2014
• 卷：84
• 期：Complete
• 页码：45-48
• 全文大小：399 K

文摘

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 (1 1 1) 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 (m_Gd) through GdBi is given up to tenth order series versus of (J_Gd-Gd/k_BT). The N茅el temperature T_N is obtained by HTSEs of the magnetic susceptibility series using the Pad茅 approximant method.