Fully self-consistent calculations of magnetic structure within non-collinear Alexander-Anderson model
A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
Nanosystems: Physics, Chemistry, Mathematics, Volume 11, issue 1
AbstractAn implementation of the non-collinear Alexander-Anderson model for itinerant electrons in magnetic systems is presented where self-consistency is reached for specified directions of the magnetic moments. This is achieved by means of Lagrange multipliers and a variational principle for determining the transverse and longitudinal components of the magnetic moments as well as the average number of d-electrons using direct optimisation. Various optimisation algorithms are compared and the limited memory Broyden-Fletcher-Goldfarb-Shanno algorithm is found to give the best performance. An application to antiferromagnetic Cr crystal is presented where spin-dynamics and curvature of the energy surface are calculated to compare results obtained with and without the constraints on the orientation of the magnetic moments.
itinerant magnetism, Alexander-Anderson model, non-stationary configurations, constraints, EXCHANGE INTERACTIONS, ENERGY, STATES, WAVE, METALS
Ivanov , A , Bessarab , P F , Jonsson , H & Uzdin , V M 2020 , ' Fully self-consistent calculations of magnetic structure within non-collinear Alexander-Anderson model ' , Nanosystems: Physics, Chemistry, Mathematics , vol. 11 , no. 1 , pp. 65-77 . https://doi.org/10.17586/2220-8054-2020-11-1-65-77