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

Using first‐principles calculations, the electronic and magnetic properties of orthorhombic BaFeO3    (BFO) are investigated with the local spin density approximation (LSDA). The calculations reveal that at the optimized lattice volume, BFO has a lower energy in the ferromagnetic state as compared with the antiferromagnetic state. At the equilibrium volume, BFO shows metallic behavior, however, under a large tensile strain (  ∼  25  %  ), BFO shows half‐metallic behavior consistent with the integer magnetic moment of   4.0   μ  B   fu−  1mainly caused by the    t   2  gand    e  g    electrons of Fe. Including a Hubbard‐like contribution  U  (LSDA  +  U  ) on Fe  d  states induced half‐metallic behavior without external strain, which indicates that  U  can be used to tune the electronic structure of BFO. The magnetic moments remained robust against   ∼  10  %   compressive and tensile strain. At large compressive (tensile) strain, the half‐metallicity of BFO is mainly destroyed by the Fe‐ d  (O‐ p ) electrons, in agreement with the noninteger value of the magnetic moments of BFO.

Strain‐ and correlation‐induced half‐metallic ferromagnetism in orthorhombic BaFeO 3