English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Zendy Plus

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Zendy Tools

Zendy Open

The magnetic properties of fcc-FeMn alloys, especially at the Fe(0.5)Mn(0.5) composition, have been the subject of intense experimental and theoretical investigations for several decades. We carry out an ab initio theoretical study of this system, including simultaneous optimization of structural and magnetic properties, and find that the ground state is the locally relaxed noncollinear 3Q antiferromagnetic structure. We also show that the two most frequently used parameterizations of the generalized gradient approximation not only fail to reproduce the equilibrium lattice constant of FeMn alloys, and consequently the magnetic properties, but also internally yield qualitatively different results. For practical studies of these alloys, which currently attract great attention, we propose a set of approximations, which is internally consistent, and brings the equilibrium lattice constant and magnetic properties in good agreement with the experiment in the whole range of alloy compositions.Funding Agencies|Goran Gustafsson Foundation for Research in Natural Sciences and Medicine||Swedish e-Science Research Centre (SeRC)|

physical review b

Structural and magnetic ground-state properties of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi>γ</mml:mi></mml:math>-FeMn alloys from<i>ab initio</i>calculations

Structural and magnetic ground-state properties ofγ-FeMn alloys fromab initiocalculations