{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,7,16]],"date-time":"2026-07-16T07:07:54Z","timestamp":1784185674664,"version":"3.55.0"},"reference-count":39,"publisher":"IOP Publishing","issue":"28","license":[{"start":{"date-parts":[[2026,7,16]],"date-time":"2026-07-16T00:00:00Z","timestamp":1784160000000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/publishingsupport.iopscience.iop.org\/iop-standard\/v1"},{"start":{"date-parts":[[2026,7,16]],"date-time":"2026-07-16T00:00:00Z","timestamp":1784160000000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/iopscience.iop.org\/info\/page\/text-and-data-mining"},{"start":{"date-parts":[[2026,7,16]],"date-time":"2026-07-16T00:00:00Z","timestamp":1784160000000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/publishingsupport.iopscience.iop.org\/questions\/alternative-author-rights-policies\/"},{"start":{"date-parts":[[2026,7,16]],"date-time":"2026-07-16T00:00:00Z","timestamp":1784160000000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/publishingsupport.iopscience.iop.org\/questions\/alternative-author-rights-policies\/"}],"funder":[{"DOI":"10.13039\/501100003725","name":"National Research Foundation of Korea","doi-asserted-by":"crossref","award":["RS-2024-00392493"],"award-info":[{"award-number":["RS-2024-00392493"]}],"id":[{"id":"10.13039\/501100003725","id-type":"DOI","asserted-by":"crossref"}]}],"content-domain":{"domain":["iopscience.iop.org"],"crossmark-restriction":false},"short-container-title":["J. Phys.: Condens. Matter"],"published-print":{"date-parts":[[2026,7,17]]},"abstract":"Abstract<\/jats:title>\n \n Using\n ab initio<\/jats:italic>\n calculations, we investigate the magnetic ground states of quasi-one-dimensional insulating CrSb\n \n \n \n <\/jats:tex-math>\n \n \n \n X<\/mml:mi>\n 3<\/mml:mn>\n <\/mml:msub>\n <\/mml:mrow>\n <\/mml:math>\n <\/jats:inline-formula>\n (\n \n \n \n <\/jats:tex-math>\n \n \n X<\/mml:mi>\n <\/mml:mrow>\n <\/mml:math>\n <\/jats:inline-formula>\n = S, Se) with infinite double-rutile chains. Within conventional band theory, without explicit Coulomb correlations (\n \n \n \n <\/jats:tex-math>\n \n \n U<\/mml:mi>\n <\/mml:mrow>\n <\/mml:math>\n <\/jats:inline-formula>\n ), we obtain band gaps in close agreement with experiment. Remarkably, we find that the magnetic order is highly sensitive to the Cr\u2013Cr bond length\n \n \n \n <\/jats:tex-math>\n \n \n \n d<\/mml:mi>\n Cr\u2013Cr<\/mml:mtext>\n <\/mml:msub>\n <\/mml:mrow>\n <\/mml:math>\n <\/jats:inline-formula>\n : increasing the bond length induces a transition from antiferromagnetic to ferromagnetic order at a critical distance\n \n \n \n <\/jats:tex-math>\n \n \n \n d<\/mml:mi>\n Cr\u2013Cr<\/mml:mtext>\n c<\/mml:mi>\n <\/mml:msubsup>\n \u2248<\/mml:mo>\n 3.53<\/mml:mn>\n (<\/mml:mo>\n \u00b1<\/mml:mo>\n 0.05<\/mml:mn>\n )<\/mml:mo>\n <\/mml:mrow>\n <\/mml:math>\n <\/jats:inline-formula>\n \u00c5. Accordingly,\n \n \n \n <\/jats:tex-math>\n \n \n \n CrSbS<\/mml:mtext>\n 3<\/mml:mn>\n <\/mml:msub>\n <\/mml:mrow>\n <\/mml:math>\n <\/jats:inline-formula>\n lies near the transition boundary, whereas\n \n \n \n <\/jats:tex-math>\n \n \n \n CrSbSe<\/mml:mtext>\n 3<\/mml:mn>\n <\/mml:msub>\n <\/mml:mrow>\n <\/mml:math>\n <\/jats:inline-formula>\n is robustly ferromagnetic, in good agreement with experiment. Analysis of the exchange interactions reveals that the first-order phase transition is dominated by a sign reversal of the intrachain nearest-neighbor superexchange\n \n \n \n <\/jats:tex-math>\n \n \n \n J<\/mml:mi>\n 1<\/mml:mn>\n <\/mml:msub>\n <\/mml:mrow>\n <\/mml:math>\n <\/jats:inline-formula>\n mediated by chalcogen ions, while the intrachain direct exchange\n \n \n \n <\/jats:tex-math>\n \n \n \n J<\/mml:mi>\n 2<\/mml:mn>\n <\/mml:msub>\n <\/mml:mrow>\n <\/mml:math>\n <\/jats:inline-formula>\n remains ferromagnetic and changes only gradually. This behavior reflects an emergent Bethe\u2013Slater-like behavior driven by competing exchange pathways in a quasi-1D transition-metal system, where the competition between\n \n \n \n <\/jats:tex-math>\n \n \n \n J<\/mml:mi>\n 1<\/mml:mn>\n <\/mml:msub>\n <\/mml:mrow>\n <\/mml:math>\n <\/jats:inline-formula>\n and\n \n \n \n <\/jats:tex-math>\n \n \n \n J<\/mml:mi>\n 2<\/mml:mn>\n <\/mml:msub>\n <\/mml:mrow>\n <\/mml:math>\n <\/jats:inline-formula>\n dictates the magnetic ground state. Besides, the electronic structures of the ground states of each compound are investigated.\n <\/jats:p>","DOI":"10.1088\/1361-648x\/ae8636","type":"journal-article","created":{"date-parts":[[2026,7,3]],"date-time":"2026-07-03T22:53:46Z","timestamp":1783119226000},"page":"285802","update-policy":"https:\/\/doi.org\/10.1088\/crossmark-policy","source":"Crossref","is-referenced-by-count":0,"title":["Bond-length-driven magnetic transition in quasi-one-dimensional CrSb\n X<\/i>\n 3<\/sub>\n (\n X<\/i>\n = S, Se)"],"prefix":"10.1088","volume":"38","author":[{"ORCID":"https:\/\/orcid.org\/0009-0009-9468-6237","authenticated-orcid":true,"given":"Kang","family":"Lee","sequence":"first","affiliation":[{"name":"Korea University"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0009-0008-7630-3135","authenticated-orcid":true,"given":"Hong-Suk","family":"Choi","sequence":"additional","affiliation":[{"name":"Korea University"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-7305-3280","authenticated-orcid":true,"given":"Kwan-Woo","family":"Lee","sequence":"additional","affiliation":[{"name":"Korea University"},{"name":"Korea University"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"266","published-online":{"date-parts":[[2026,7,16]]},"reference":[{"key":"cmae8636bib1","doi-asserted-by":"publisher","first-page":"1133","DOI":"10.1103\/PhysRevLett.17.1133","type":"journal-article","article-title":"Absence of ferromagnetism or antiferromagnetism in one- or two-dimensional isotropic Heisenberg models","volume":"17","author":"Mermin","year":"1966","journal-title":"Phys. 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All rights, including for text and data mining, AI training, and similar technologies, are reserved.","name":"copyright_information","label":"Copyright Information"},{"value":"2026-03-31","name":"date_received","label":"Date Received","group":{"name":"publication_dates","label":"Publication dates"}},{"value":"2026-07-03","name":"date_accepted","label":"Date Accepted","group":{"name":"publication_dates","label":"Publication dates"}},{"value":"2026-07-16","name":"date_epub","label":"Online publication date","group":{"name":"publication_dates","label":"Publication dates"}}]}}