DOI

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.

Язык оригиналаанглийский
Страницы (с-по)65-77
Число страниц13
ЖурналNanosystems: Physics, Chemistry, Mathematics
Том11
Номер выпуска1
DOI
СостояниеОпубликовано - фев 2020

ID: 71751801