{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,4,12]],"date-time":"2026-04-12T03:23:20Z","timestamp":1775964200592,"version":"3.50.1"},"reference-count":22,"publisher":"AIP Publishing","issue":"8","content-domain":{"domain":["pubs.aip.org"],"crossmark-restriction":true},"short-container-title":[],"published-print":{"date-parts":[[2013,2,28]]},"abstract":"<jats:p>Although barium ferrate is known to accommodate a range of oxygen stoichiometries, which give rise to distinct magnetic properties, the mechanism underlying this coupling is not clearly understood. In order to address this issue, the electronic and magnetic properties of pseudocubic BaFeO3\u2212\u03b4 with 0 \u2264\u03b4\u2264 0.5 were studied using density functional theory. The present results attest the influence of the oxygen content on the magnetic order: for high oxygen content, the magnetic interactions are predominantly ferromagnetic whereas for oxygen deficient stoichiometries the antiferromagnetic interactions prevail. The threshold separating the two regimes is determined by the competition between double-exchange and super-exchange interactions which sensitively depend on the occupation of the oxygen band. Due to the high electronic affinity of the Fe ions in this compound, which results in a negative ligand to metal charge transfer energy, the system behaves as self-doped and the oxygen content has little effect on the 3d Fe band occupation, affecting instead the occupation of the anionic band.<\/jats:p>","DOI":"10.1063\/1.4792664","type":"journal-article","created":{"date-parts":[[2013,2,26]],"date-time":"2013-02-26T00:00:43Z","timestamp":1361836843000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":23,"title":["Self-doping and the role of oxygen vacancies in the magnetic properties of cubic BaFeO3\u2212\u03b4"],"prefix":"10.1063","volume":"113","author":[{"given":"B.","family":"Ribeiro","sequence":"first","affiliation":[{"name":"Universidade de Lisboa 1 CFMC\/Dep. F\u00edsica, Faculdade de Ci\u00eancias, , Campo Grande, 1749-016 Lisboa, Portugal"}]},{"given":"M.","family":"Godinho","sequence":"additional","affiliation":[{"name":"Universidade de Lisboa 1 CFMC\/Dep. F\u00edsica, Faculdade de Ci\u00eancias, , Campo Grande, 1749-016 Lisboa, Portugal"}]},{"given":"C.","family":"Cardoso","sequence":"additional","affiliation":[{"name":"Universidade de Lisboa 1 CFMC\/Dep. F\u00edsica, Faculdade de Ci\u00eancias, , Campo Grande, 1749-016 Lisboa, Portugal"},{"name":"Department of Physics 2 Centre for Computational Physics, , , 3004-516 Coimbra, Portugal"},{"name":"University of Coimbra 2 Centre for Computational Physics, , , 3004-516 Coimbra, Portugal"}]},{"given":"R. P.","family":"Borges","sequence":"additional","affiliation":[{"name":"Instituto de F\u00edsica 3 , , Av. Litor\u00e2nea, Gragoat\u00e1, CEP 24210-246, Niter\u00f3i-RJ, 24210-346, Brazil"},{"name":"Universidade Federal Fluminense 3 , , Av. Litor\u00e2nea, Gragoat\u00e1, CEP 24210-246, Niter\u00f3i-RJ, 24210-346, Brazil"}]},{"given":"T. P.","family":"Gasche","sequence":"additional","affiliation":[{"name":"Universidade de Lisboa 1 CFMC\/Dep. F\u00edsica, Faculdade de Ci\u00eancias, , Campo Grande, 1749-016 Lisboa, Portugal"},{"name":"CINAMIL, Lab. F\u00eds., Academia Militar 4 , 1169-203 Lisboa, Portugal"}]}],"member":"317","published-online":{"date-parts":[[2013,2,25]]},"reference":[{"key":"2023071221042482000_c1","first-page":"65","article-title":"Unusual valence, negative charge-transfer gaps and self-doping in transition-metal compounds","volume":"37","year":"1997","journal-title":"Lith. J. Phys."},{"key":"2023071221042482000_c2","doi-asserted-by":"publisher","first-page":"1415","DOI":"10.1103\/PhysRevLett.61.1415","volume":"61","year":"1988","journal-title":"Phys. Rev. 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