Abstract
Self-consistent ab initio calculations, based on DFT (Density Functional Theory) approach and using the FLAPW (Full potential Linear Augmented Plane Wave) method, are performed to investigate both electronic and magnetic properties of the MnO layers. Polarized spin and spin-orbit coupling are included in calculations within the framework of the antiferromagnetic state between two adjacent Mn layers. Magnetic moment considered to lie along (110) 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 exchange integrals between the magnetic atoms Mn–Mn and Mn–O in the same layer and between the adjacent bilayers are given by using the mean field theory. The antiferromagnetic energies of MnO layers are obtained. The High Temperature Series Expansions (HTSEs) of the magnetic susceptibility on MnO antiferromagnetic layers through Heisenberg and XY models is given up to tenth order series in (x=J Mn–Mn/k B T). The reduced Néel temperature x N is obtained by HTSEs of the magnetic susceptibility and by using the Padé approximant method. The critical exponent γ associated with the magnetic susceptibility is deduced.
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Masrour, R., Hlil, E.K., Hamedoun, M. et al. Antiferromagnetically Spin Polarized Oxygen and Manganese in MnO Layers Investigated by First Principle and Series Expansions Calculations. J Supercond Nov Magn 26, 3325–3329 (2013). https://doi.org/10.1007/s10948-013-2183-7
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DOI: https://doi.org/10.1007/s10948-013-2183-7