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

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A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
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Date

2020-02

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Department of Applied Physics

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en

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13

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Nanosystems: Physics, Chemistry, Mathematics, Volume 11, issue 1, pp. 65-77

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.

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itinerant magnetism, Alexander-Anderson model, non-stationary configurations, constraints, EXCHANGE INTERACTIONS, ENERGY, STATES, WAVE, METALS

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DOI

10.17586/2220-8054-2020-11-1-65-77

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

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https://urn.fi/URN:NBN:fi:aalto-202203282653

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[article-cris] Perustieteiden korkeakoulu / SCI