Electronic and magnetic properties of MnAu nanoparticles

Self-consistent ab initio calculations, based on DFT (Density Functional Theory) approach and using FLAPW (Full potential Linear Augmented Plane Wave) method, are performed to investigate both electronic and magnetic properties of the MnAu nanoparticles. Polarized spin is included in calculations within the framework of the antiferromagnetic. The Mn magnetic moments where considered to be along c axes. Obtained data from ab initio calculations are used as input for the high temperature series expansions (HTSEs) calculations to compute other magnetic parameters. The zero-field high temperature static susceptibility series of the magnetic moment (m) and nearest-neighbour Heisenberg and XY models on a MnAu nanoparticles is thoroughly analyzed by means of a power series coherent anomaly method (CAM) for different nanoparticles. The exchanges interactions between the magnetic atoms are obtained for MnAu nanoparticles. - Highlights: • The electronic properties of the MnAu nanoparticles are studied using the DFT and FLAPW. • Magnetic moment is computed. • The ab initio calculations are used as input for HTSEs to compute other magnetic parameters. • The exchanges interactions and blocking temperature are obtained for MnAu nanoparticles