Structural, electronic and magnetic properties of MnB2

Bulletin of materials science

A Benyoussef¹  H El Moussaoui²  O Mounkachi²  R Masrour⁴  M Hamedoun³  E K Hlil³ 

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

关键词: MnB2 compound;    electronic and magnetic structures;    magnetic moment;    DOS.;   

DOI  :  

学科分类：材料工程

来源: Indian Academy of Sciences

【 摘 要 】

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 spinâ€�?�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 Mnâ€�?�Mn in MnB₂ are established by using the mean field theory. The HTSEs of the magnetic susceptibility with the magnetic moments in MnB₂ (ð‘�?_Mn) through Ising model is given. The critical temperature ð‘�??_C (K) is obtained by HTSEs applied to the magnetic susceptibility series combined with the Padé approximant method. The critical exponent ð›�? associated with the magnetic susceptibility is deduced as well.

【 授权许可】

Unknown