Theoretical investigation of electronic and magnetic properties of MnAu layers

摘要: Abstract Self-consistent ab initio calculations, based on the density functional theory (DFT) approach and using full potential linear augmented plane wave (FLAPW) method, are performed to investigate both electronic magnetic properties of MnAu layers. Polarized spin spin–orbit coupling included in calculations within framework antiferromagnetic state between two adjacent Mn Magnetic moment considered lie along a axes computed. The data obtained from then used as input for high temperature series expansions (HTSEs) calculation compute other parameters. exchange integrals atoms same layer bilayers given by mean field theory. HTSEs susceptibility spin-S through model: Ising XY layers consisting l=2, 3, 4, 5, 6 bulk (∞) interacting layers, studied sixth order β=1/kBT free-surface boundary conditions. effects finite size critical-point behavior extrapolation high-temperature series. Neel TN(l) function number l is Pade approximant method MFT critical exponent γ associated with deduced. l-layers estimated divergence staggered an model γ(1)=2.96, γ(2)=2.82, which consistent basic assumptions scaling laws. Our estimates shift models obtained.