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- Title
Ab Initio, Mean Field and Series Expansions Calculations Study of Structural, Electronic and Magnetic Properties of MnAs.
- Authors
Masrour, R.; Hlil, E.; Hamedoun, M.; Benyoussef, A.; Mounkachi, O.; Moussaoui, H.
- Abstract
The self-consistent ab initio calculations, based on density functional theory (DFT) approach and using full-potential linear augmented plane wave (FLAPW) method, are performed to investigate both electronic and magnetic properties of the MnAs compounds. Polarized spin and spin-orbit coupling are included in calculations within the framework of the ferromagnetic state between two adjacent Mn atoms. The ferromagnetic and antiferromagnetic energies of MnAs systems are obtained. Magnetic moment considered to lie along (001) axes is computed. The obtained data from ab initio calculations are used as input for the high-temperature series expansion (HTSE) calculations to compute other magnetic parameters. The exchange interactions between the magnetic atoms Mn-Mn in MnAs are given using the mean field theory. The HTSEs of the magnetic susceptibility with the magnetic moments in MnAs (m ) through the Ising model is given up to the tenth order series in x= J(Mn-Mn)/ k T. The Néel temperature T is obtained by HTSEs of the magnetic susceptibility series combined with the Padé approximant method. The critical exponent γ associated with the magnetic susceptibility is deduced as well.
- Subjects
MAGNETIC properties of manganese compounds; AB-initio calculations; SPIN-orbit interactions; MAGNETIC moments; ISING model; MAGNETIC susceptibility; EXCHANGE interactions (Magnetism); FERROMAGNETIC materials
- Publication
Journal of Superconductivity & Novel Magnetism, 2014, Vol 27, Issue 12, p2747
- ISSN
1557-1939
- Publication type
Article
- DOI
10.1007/s10948-014-2638-5