Fully self-consistent calculations of magnetic structure within non-collinear Alexander-Anderson model

Loading...
Thumbnail Image
Journal Title
Journal ISSN
Volume Title
A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
This publication is imported from Aalto University research portal.
View publication in the Research portal
View/Open full text file from the Research portal
Date
2020-02
Major/Subject
Mcode
Degree programme
Language
en
Pages
13
65-77
Series
Nanosystems: Physics, Chemistry, Mathematics, Volume 11, issue 1
Abstract
An 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.
Description
Keywords
itinerant magnetism, Alexander-Anderson model, non-stationary configurations, constraints, EXCHANGE INTERACTIONS, ENERGY, STATES, WAVE, METALS
Other note
Citation
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