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/

Global: Zendy Plus annual

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

Global: Zendy Tools annual

Global: Zendy Free Plan

Global: Zendy Tools monthly

Global: Zendy Plus monthly

First-principles calculations are used to gauge different levels ofapproximation to calculate the magnetocrystalline anisotropy energies (MAE) offive $L1_0$ FeMe alloys (Me=Co, Cu, Pd, Pt, Au). We find that a second-orderperturbation (2PT) treatment of the spin-orbit interaction (SOI) breaks downfor the alloys containing heavier ions, while it provides a very accuratedescription of the MAE behaviour of FeCo, FeCu, and FePd. Moreover, therobustness of the 2PT approximation is such that in these cases it accounts forthe MAE of highly-non-neutral alloys and, thus, it can be used to predict theirperformance when dopants are present or when they are subject to applied gatebias, which are typical conditions in working magnetoelectric devices. We alsoobserve that switching of the easy axis direction can be induced in some ofthese alloys by addition or removal of, at least, one electron per cell. In allcases, the details of the bandstructure are responsible for the finallyobserved MAE value and, therefore, suggest a limited predicting power of modelsbased on the expected orbital moment values and bandwidths. Finally, we haveconfirmed the importance of various calculation parameters to obtain convergedMAE values, in particular, those related to the accuracy of the Fermi leveldetermination.

Magnetocrystalline Anisotropy of Fe-based $L1_0$ Alloys: Validity of Approximate Methods to Treat the Spin-Orbit Interaction