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MnB₂ compound; electronic and magnetic structures; magnetic moment; DOS.

The self-consistent ab-initio calculations, based on density functional theory approach and using the full potential linear augmented plane wave method, are performed to investigate both electronic and magnetic properties of the MnB₂ compounds. Polarized spin and spin–orbit coupling are included in calculations within the framework of the ferromagnetic state between two adjacent Mn atoms. Magnetic moment considered to lie along the (001) axes are computed. The antiferromagnetic and ferromagnetic energies of MnB₂ systems are obtained. Obtained data from ab-initio calculations are used as input for the high-temperature series expansions (HTSEs) calculations to compute other magnetic parameters. The exchange interactions between the magnetic atoms Mn–Mn in MnB₂ are established by using the mean field theory. The HTSEs of the magnetic susceptibility with the magnetic moments in MnB₂ (𝑚_Mn) through Ising model is given. The critical temperature 𝑇_C (K) is obtained by HTSEs applied to the magnetic susceptibility series combined with the Padé approximant method. The critical exponent 𝛾 associated with the magnetic susceptibility is deduced as well.

R Masrour^{1 2} E K Hlil³ M Hamedoun³ A Benyoussef^{2 4 5} O Mounkachi⁴ H El Moussaoui⁴

1. Laboratory of Materials, Processes, Environment and Quality, Cady Ayyed University, National School of Applied Sciences, 63, 46000 Safi, Morocco
2. LMPHE (URAC 12), Faculty of Science, Mohammed V-Agdal University, Rabat, Morocco
3. Institut Néel, CNRS et Université Joseph Fourier, BP 166, F-38042 Grenoble Cedex 9, France
4. Institute of Nanomaterials and Nanotechnologies, MAScIR, Rabat, Morocco
5. Hassan II Academy of Science and Technology, Rabat, Morocco

Manuscript received

22 May 2014

Accepted

24 February 2015